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Chemical ID: 5983546

c1ccc(cc1)CC(C(=O)Nc2nnc(s2)c3ccccc3)NC(=O)c4ccccc4Cl

Chemical ID:

5983546

Name [?]:

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

SMILES [?]:

c1ccc(cc1)CC(C(=O)Nc2nnc(s2)c3ccccc3)NC(=O)c4ccccc4Cl

InChi [?]:

InChI=1/C24H19ClN4O2S/c25-19-14-8-7-13-18(19)21(30)26-20(15-16-9-3-1-4-10-16)22(31)27-24-29-28-23(32-24)17-11-5-2-6-12-17/h1-14,20H,15H2,(H,26,30)(H,27,29,31)

InChi Info:

AuxInfo=1/1/N:1,20,2,6,19,21,28,29,3,5,18,22,27,30,7,4,17,26,31,8,24,9,15,12,32,23,11,14,13,25,10,16/E:(3,4)(5,6)(9,10)(11,12)/rA:32cCCCCCCCCCONCNNCSCCCCCCNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s8;s23;d24;s24;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉ClN₄O₂S
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	12.5351
Area:	666.167
Solvation:	-4.11908
Coulombic:	-50.5371

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	462.952
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	5.94
LogP (Chemaxon):	4.98

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