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Chemical ID: 5984128

COc1ccccc1C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4cccc(c4)Cl

Chemical ID:

5984128

Name [?]:

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

SMILES [?]:

COc1ccccc1C(=O)NC(Cc2ccccc2)C(=O)Nc3nnc(s3)c4cccc(c4)Cl

InChi [?]:

InChI=1/C25H21ClN4O3S/c1-33-21-13-6-5-12-19(21)22(31)27-20(14-16-8-3-2-4-9-16)23(32)28-25-30-29-24(34-25)17-10-7-11-18(26)15-17/h2-13,15,20H,14H2,1H3,(H,27,31)(H,28,30,32)

InChi Info:

AuxInfo=1/1/N:1,17,16,18,6,5,30,15,19,29,31,7,4,13,33,14,28,32,8,12,3,9,20,26,23,34,11,22,25,24,10,21,2,27/E:(3,4)(8,9)/rA:34cCOCCCCCCCONCCCCCCCCCONCNNCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;s13;s14;d15;s16;d17;d14s18;s12;d20;s20;s22;d23;s24;d25;s23s26;s26;s28;d29;s30;d31;d28s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁ClN₄O₃S
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	11.9016
Area:	713.744
Solvation:	-5.94199
Coulombic:	-56.0807

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	492.978
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.86
LogP (Chemaxon):	4.73

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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