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Chemical ID: 3885430

CCC(=O)Nc1ccc(cc1C)NC(=O)CSc2nnnn2c3ccc(cc3)OCC

Chemical ID:

3885430

Name [?]:

N-[4-[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino-2-methyl-phenyl]propanamide

SMILES [?]:

CCC(=O)Nc1ccc(cc1C)NC(=O)CSc2nnnn2c3ccc(cc3)OCC

InChi [?]:

InChI=1/C21H24N6O3S/c1-4-19(28)23-18-11-6-15(12-14(18)3)22-20(29)13-31-21-24-25-26-27(21)16-7-9-17(10-8-16)30-5-2/h6-12H,4-5,13H2,1-3H3,(H,22,29)(H,23,28)

InChi Info:

AuxInfo=1/1/N:1,31,12,2,30,8,24,28,25,27,7,10,16,11,9,23,26,6,3,14,18,13,5,19,20,21,22,4,15,29,17/E:(7,8)(9,10)/rA:31nCCCONCCCCCCCNCOCSCNNNNCCCCCCOCC/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;d6s10;s11;s9;s13;d14;s14;s16;s17;d18;s19;d20;s18s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₆O₃S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.2834
Area:	698.034
Solvation:	-5.16746
Coulombic:	-52.5198

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	11
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	440.52
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.46
LogP (Chemaxon):	3.11

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