N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide

C20H20ClN3O2S — CID 53029354

IUPACN-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cnc2sc3c(n2c1=O)CCCCCC3
InChIInChI=1S/C20H20ClN3O2S/c21-14-7-5-6-13(10-14)11-22-18(25)15-12-23-20-24(19(15)26)16-8-3-1-2-4-9-17(16)27-20/h5-7,10,12H,1-4,8-9,11H2,(H,22,25)
InChIKeyRCZLUSONTDAFNN-UHFFFAOYSA-N
MW401.92 g/mol
LogP4.00
Rot. Bonds3

About N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide

N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide (PubChem CID 53029354) has the molecular formula C20H20ClN3O2S and a molecular weight of 401.92 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
PubChem CID53029354
Molecular FormulaC20H20ClN3O2S
Molecular Weight401.92 g/mol
Exact Mass401.10
IUPAC NameN-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide
SMILESO=C(NCc1cccc(Cl)c1)c1cnc2sc3c(n2c1=O)CCCCCC3
InChIInChI=1S/C20H20ClN3O2S/c21-14-7-5-6-13(10-14)11-22-18(25)15-12-23-20-24(19(15)26)16-8-3-1-2-4-9-17(16)27-20/h5-7,10,12H,1-4,8-9,11H2,(H,22,25)
InChIKeyRCZLUSONTDAFNN-UHFFFAOYSA-N
XLogP4.00
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.92
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide with MolForge

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Related Compounds

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
4-oxo-N-[(3,4,5-triethoxyphenyl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575211
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
N-[(2,5-dimethoxyphenyl)methyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 22575235
4-oxo-N-[(2S)-2-phenylpropyl]-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
CID 92726344
3-oxo-N-(4-phenylbutan-2-yl)-8-thia-2,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),4,6-triene-4-carboxamide
CID 53029332
N-[(2,4-dimethoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029294
N-[(5-bromo-2-methoxyphenyl)methyl]-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029296
N-[(3-chlorophenyl)methyl]-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carboxamide
CID 20919208
N-cycloheptyl-12-oxo-7-thia-1,9-diazatricyclo[6.4.0.02,6]dodeca-2(6),8,10-triene-11-carboxamide
CID 53029271
2-chloro-N-(4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazol-3-yl)benzamide
CID 18891470
2,3-dimethyl-N-[(3-methylphenyl)methyl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99819584

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The IUPAC name of 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) is N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide is O=C(NCc1cccc(Cl)c1)c1cnc2sc3c(n2c1=O)CCCCCC3.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
The InChIKey is RCZLUSONTDAFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O2S/c21-14-7-5-6-13(10-14)11-22-18(25)15-12-23-20-24(19(15)26)16-8-3-1-2-4-9-17(16)27-20/h5-7,10,12H,1-4,8-9,11H2,(H,22,25).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide?
N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide has a molecular weight of 401.92 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-oxo-8-thia-2,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),4,6-triene-4-carboxamide is sourced from PubChem (CID 53029354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).