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Chemical ID: 7971606

Chemical ID:

7971606

Name [?]:

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-ethyl-6-methyl-phenyl)-propanamide

SMILES [?]:

CCc1cccc(c1NC(=O)[C@H](C)Sc2nnc(s2)N)C

InChi [?]:

InChI=1/C14H18N4OS2/c1-4-10-7-5-6-8(2)11(10)16-12(19)9(3)20-14-18-17-13(15)21-14/h5-7,9H,4H2,1-3H3,(H2,15,17)(H,16,19)/t9-/m0/s1

InChi Info:

AuxInfo=1/1/N:1,21,13,2,5,6,4,7,12,3,8,10,18,15,20,9,17,16,11,14,19/it:im/rA:21cCCCCCCCCNCOCCSCNNCSNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s12;s14;d15;s16;d17;s15s18;s18;s7;/rC:1.4635,2.8976,-1.0849;.5376,1.7232,-.7616;.8789,.555,-1.6504;.1851,.3566,-2.8282;.4976,-.7149,-3.6442;1.5056,-1.5909,-3.2847;2.2033,-1.3978,-2.1087;1.895,-.3196,-1.2891;2.6003,-.1209,-.0971;3.9038,.22,-.1342;4.4905,.2587,-1.195;4.6321,.5532,1.1424;4.3073,1.9903,1.5547;6.4194,.3888,.8794;6.9976,.6767,2.5187;6.3097,.9308,3.6153;6.969,1.1259,4.8069;8.2852,1.058,4.8475;8.6716,.6947,3.1418;9.1425,1.2203,5.9296;3.3012,-2.353,-1.7174;

Chemical Details

Atom Count

Formula:	C₁₄H₁₈N₄OS₂
All Atoms:	39
Heavy Atoms:	21
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3241
Area:	511.178
Solvation:	-2.45534
Coulombic:	-43.4592

Bond Count [?]

All:	40
Single:	34
Double:	6
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	322.451
H-Bond Donors:	3
H-Bond Acceptors:	3
XLogP:	2.91
LogP (Chemaxon):	2.08

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value