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Chemical ID: 5984094

c1ccc(cc1)CC(C(=O)Nc2nnc(s2)c3cccc(c3)Cl)NC(=O)c4ccc(cc4)Cl

Chemical ID:

5984094

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CC(C(=O)Nc2nnc(s2)c3cccc(c3)Cl)NC(=O)c4ccc(cc4)Cl

InChi [?]:

InChI=1/C24H18Cl2N4O2S/c25-18-11-9-16(10-12-18)21(31)27-20(13-15-5-2-1-3-6-15)22(32)28-24-30-29-23(33-24)17-7-4-8-19(26)14-17/h1-12,14,20H,13H2,(H,27,31)(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,2,6,19,3,5,18,20,28,32,29,31,7,22,4,27,17,30,21,8,25,9,15,12,33,23,24,11,14,13,26,10,16/E:(2,3)(5,6)(9,10)(11,12)/rA:33cCCCCCCCCCONCNNCSCCCCCCClNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;s8;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₈Cl₂N₄O₂S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	14.1039
Area:	723.966
Solvation:	-3.99521
Coulombic:	-50.8419

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	497.397
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.57
LogP (Chemaxon):	5.5

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