10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

C16H17N3O2S — CID 3466003

IUPAC10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)NCC(C)C)sc3nc12
InChIInChI=1S/C16H17N3O2S/c1-9(2)8-17-14(20)12-7-11-15(22-12)18-13-10(3)5-4-6-19(13)16(11)21/h4-7,9H,8H2,1-3H3,(H,17,20)
InChIKeyVBOOWEPYXWAHBC-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.60
Rot. Bonds3

About 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide

10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 3466003) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.

Molecular Properties

Compound Name10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID3466003
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
SMILESCc1cccn2c(=O)c3cc(C(=O)NCC(C)C)sc3nc12
InChIInChI=1S/C16H17N3O2S/c1-9(2)8-17-14(20)12-7-11-15(22-12)18-13-10(3)5-4-6-19(13)16(11)21/h4-7,9H,8H2,1-3H3,(H,17,20)
InChIKeyVBOOWEPYXWAHBC-UHFFFAOYSA-N
XLogP2.60
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The IUPAC name of 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 3466003) is 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide.
What is the SMILES notation for 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The canonical SMILES for 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is Cc1cccn2c(=O)c3cc(C(=O)NCC(C)C)sc3nc12.
What is the InChIKey of 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
The InChIKey is VBOOWEPYXWAHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-9(2)8-17-14(20)12-7-11-15(22-12)18-13-10(3)5-4-6-19(13)16(11)21/h4-7,9H,8H2,1-3H3,(H,17,20).
What are the key properties of 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-N-(2-methylpropyl)-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide is sourced from PubChem (CID 3466003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).