N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

C19H18N2OS — CID 20916312

IUPACN-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCc1cccc(CNC(=O)c2cc3cccc4c3n2CCS4)c1
InChIInChI=1S/C19H18N2OS/c1-13-4-2-5-14(10-13)12-20-19(22)16-11-15-6-3-7-17-18(15)21(16)8-9-23-17/h2-7,10-11H,8-9,12H2,1H3,(H,20,22)
InChIKeyYKRQOYIEBFNHPX-UHFFFAOYSA-N
MW322.43 g/mol
LogP3.99
Rot. Bonds3

About N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide

N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (PubChem CID 20916312) has the molecular formula C19H18N2OS and a molecular weight of 322.43 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
PubChem CID20916312
Molecular FormulaC19H18N2OS
Molecular Weight322.43 g/mol
Exact Mass322.11
IUPAC NameN-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
SMILESCc1cccc(CNC(=O)c2cc3cccc4c3n2CCS4)c1
InChIInChI=1S/C19H18N2OS/c1-13-4-2-5-14(10-13)12-20-19(22)16-11-15-6-3-7-17-18(15)21(16)8-9-23-17/h2-7,10-11H,8-9,12H2,1H3,(H,20,22)
InChIKeyYKRQOYIEBFNHPX-UHFFFAOYSA-N
XLogP3.99
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-ethylphenyl)methyl]-10-methyl-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 20916361
1,7-dimethyl-N-[(3-pyrrolidin-1-ylphenyl)methyl]indole-2-carboxamide
CID 72880637
N-[[4-(dimethylamino)phenyl]methyl]-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide
CID 20916366
2-N-hydroxy-6-N-[(3-methylphenyl)methyl]naphthalene-2,6-dicarboxamide
CID 25256330
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
2-methyl-N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 90099980
N-[(3-methylphenyl)methyl]isoquinoline-1-carboxamide
CID 110850819
3-bromo-4-ethyl-N-[(3-methylphenyl)methyl]thieno[3,2-b]pyrrole-5-carboxamide
CID 42848856
4-amino-1-ethyl-N-[(3-methylphenyl)methyl]pyrrole-2-carboxamide
CID 54944283
2,6-dichloro-N-[(3-methylphenyl)methyl]benzamide
CID 159197280
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
(3-methylphenyl)methylurea
CID 60776531

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The IUPAC name of N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide (CID 20916312) is N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The canonical SMILES for N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is Cc1cccc(CNC(=O)c2cc3cccc4c3n2CCS4)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
The InChIKey is YKRQOYIEBFNHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2OS/c1-13-4-2-5-14(10-13)12-20-19(22)16-11-15-6-3-7-17-18(15)21(16)8-9-23-17/h2-7,10-11H,8-9,12H2,1H3,(H,20,22).
What are the key properties of N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide?
N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide has a molecular weight of 322.43 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-9-thia-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraene-2-carboxamide is sourced from PubChem (CID 20916312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).