N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

C17H21N3O2S — CID 53029271

IUPACN-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESO=C(NC1CCCCCC1)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C17H21N3O2S/c21-15(19-11-6-3-1-2-4-7-11)12-10-18-17-20(16(12)22)13-8-5-9-14(13)23-17/h10-11H,1-9H2,(H,19,21)
InChIKeyNWNZQDSYAPNABJ-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.70
Rot. Bonds2

About N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide

N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (PubChem CID 53029271) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.

Molecular Properties

Compound NameN-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
PubChem CID53029271
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
SMILESO=C(NC1CCCCCC1)c1cnc2sc3c(n2c1=O)CCC3
InChIInChI=1S/C17H21N3O2S/c21-15(19-11-6-3-1-2-4-7-11)12-10-18-17-20(16(12)22)13-8-5-9-14(13)23-17/h10-11H,1-9H2,(H,19,21)
InChIKeyNWNZQDSYAPNABJ-UHFFFAOYSA-N
XLogP2.70
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53008103
12-oxo-N-(oxolan-2-ylmethyl)-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53008088
3-oxo-N-(2-phenylethyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029324
dimethyl 5-[(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 17248468
N-[2-(4-methylsulfanylphenyl)ethyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029298
N-cyclohexyl-2-(diethylamino)-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
CID 20942952
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
CID 53029354
N-(4-hydroxycyclohexyl)-2,3-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126470484
N-cyclohexyl-5-oxo-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 4224151
4-(4-ethylpiperazine-1-carbonyl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-trien-3-one
CID 53029307
N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92650514
2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891470

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The IUPAC name of N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide (CID 53029271) is N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide.
What is the SMILES notation for N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The canonical SMILES for N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is O=C(NC1CCCCCC1)c1cnc2sc3c(n2c1=O)CCC3.
What is the InChIKey of N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
The InChIKey is NWNZQDSYAPNABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c21-15(19-11-6-3-1-2-4-7-11)12-10-18-17-20(16(12)22)13-8-5-9-14(13)23-17/h10-11H,1-9H2,(H,19,21).
What are the key properties of N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide?
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide is sourced from PubChem (CID 53029271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).