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Chemical ID: 7265746

Chemical ID:

7265746

Name [?]:

2-[(8,9-dimethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)-methyl-amino]-N-propyl-acetamide

SMILES [?]:

CCCNC(=O)CN(C)c1c2c(c(sc2ncn1)C)C

InChi [?]:

InChI=1/C14H20N4OS/c1-5-6-15-11(19)7-18(4)13-12-9(2)10(3)20-14(12)17-8-16-13/h8H,5-7H2,1-4H3,(H,15,19)

InChi Info:

AuxInfo=1/1/N:1,20,19,9,2,3,7,17,12,13,5,11,10,15,4,18,16,8,6,14/rA:20nCCCNCOCNCCCCCSCNCNCC/rB:s1;s2;s3;s4;d5;s5;s7;s8;s8;s10;s11;d12;s13;d11s14;s15;d16;d10s17;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₀N₄OS
All Atoms:	40
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	9.85098
Area:	492.108
Solvation:	-2.45171
Coulombic:	-39.088

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	292.401
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.48
LogP (Chemaxon):	2.55

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