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Chemical ID: 5992688

Cc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccc(cc4)N(C)C

Chemical ID:

5992688

Name [?]:

N-[1-[[5-(4-dimethylaminophenyl)-1,3,4-thiadiazol-2-yl]carbamoyl]-2-phenyl-ethyl]-4-methyl-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4ccc(cc4)N(C)C

InChi [?]:

InChI=1/C27H27N5O2S/c1-18-9-11-20(12-10-18)24(33)28-23(17-19-7-5-4-6-8-19)25(34)29-27-31-30-26(35-27)21-13-15-22(16-14-21)32(2)3/h4-16,23H,17H2,1-3H3,(H,28,33)(H,29,31,34)

InChi Info:

AuxInfo=1/1/N:1,34,35,16,15,17,14,18,3,7,4,6,28,32,29,31,12,2,13,5,27,30,11,8,19,25,22,10,21,24,23,33,9,20,26/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/rA:35cCCCCCCCCONCCCCCCCCCONCNNCSCCCCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;d22;s23;d24;s22s25;s25;s27;d28;s29;d30;d27s31;s30;s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₅O₂S
All Atoms:	35
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	14.0666
Area:	742.3
Solvation:	-4.49091
Coulombic:	-55.9152

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	485.602
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.97
LogP (Chemaxon):	5.2

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value