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Chemical ID: 5926991

CCCCCCC(=O)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)C)C(C)c3ccccc3

Chemical ID:

5926991

Name [?]:

N-(1-phenylethyl)-N-[2-[[5-(p-tolyl)-1,3,4-thiadiazol-2-yl]carbamoyl]ethyl]heptanamide

SMILES [?]:

CCCCCCC(=O)N(CCC(=O)Nc1nnc(s1)c2ccc(cc2)C)C(C)c3ccccc3

InChi [?]:

InChI=1/C27H34N4O2S/c1-4-5-6-10-13-25(33)31(21(3)22-11-8-7-9-12-22)19-18-24(32)28-27-30-29-26(34-27)23-16-14-20(2)15-17-23/h7-9,11-12,14-17,21H,4-6,10,13,18-19H2,1-3H3,(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,26,28,2,3,4,32,31,33,5,30,34,6,22,24,21,25,11,10,23,27,29,20,12,7,18,15,14,17,16,9,13,8,19/E:(8,9)(11,12)(14,15)(16,17)/rA:34cCCCCCCCONCCCONCNNCSCCCCCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;d21;s22;d23;d20s24;s23;s9;s27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₃₄N₄O₂S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	15.3929
Area:	785.021
Solvation:	-4.2326
Coulombic:	-43.6802

Bond Count [?]

All:	36
Single:	26
Double:	10
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	478.651
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	7.14
LogP (Chemaxon):	5.81

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