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Chemical ID: 7098435

CCC(=O)Nc1ccc(cc1)NC(=O)CSc2nnnn2Cc3ccccc3

Chemical ID:

7098435

Name [?]:

N-[4-[2-(1-benzyltetrazol-5-yl)sulfanylacetyl]aminophenyl]propanamide

SMILES [?]:

CCC(=O)Nc1ccc(cc1)NC(=O)CSc2nnnn2Cc3ccccc3

InChi [?]:

InChI=1/C19H20N6O2S/c1-2-17(26)20-15-8-10-16(11-9-15)21-18(27)13-28-19-22-23-24-25(19)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,20,26)(H,21,27)

InChi Info:

AuxInfo=1/1/N:1,2,26,25,27,24,28,7,11,8,10,22,15,23,6,9,3,13,17,5,12,18,19,20,21,4,14,16/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCCONCCCCCCNCOCSCNNNNCCCCCCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;d17;s18;d19;s17s20;s21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₀N₆O₂S
All Atoms:	48
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	11.557
Area:	633.81
Solvation:	-4.28821
Coulombic:	-46.3918

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	396.467
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	1.04
LogP (Chemaxon):	3.3

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