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

C19H21N3O2S — CID 2059298

IUPACN-cycloheptyl-10-methyl-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)NC4CCCCCC4)sc3nc12
InChIInChI=1S/C19H21N3O2S/c1-12-7-6-10-22-16(12)21-18-14(19(22)24)11-15(25-18)17(23)20-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,23)
InChIKeyAUJBCVAIJIALKE-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.67
Rot. Bonds2

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

N-cycloheptyl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (PubChem CID 2059298) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-cycloheptyl-10-methyl-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 NameN-cycloheptyl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide
PubChem CID2059298
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-cycloheptyl-10-methyl-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)NC4CCCCCC4)sc3nc12
InChIInChI=1S/C19H21N3O2S/c1-12-7-6-10-22-16(12)21-18-14(19(22)24)11-15(25-18)17(23)20-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,23)
InChIKeyAUJBCVAIJIALKE-UHFFFAOYSA-N
XLogP3.67
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-10-methyl-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 N-cycloheptyl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide (CID 2059298) is N-cycloheptyl-10-methyl-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 N-cycloheptyl-10-methyl-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 N-cycloheptyl-10-methyl-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)NC4CCCCCC4)sc3nc12.
What is the InChIKey of N-cycloheptyl-10-methyl-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 AUJBCVAIJIALKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-7-6-10-22-16(12)21-18-14(19(22)24)11-15(25-18)17(23)20-13-8-4-2-3-5-9-13/h6-7,10-11,13H,2-5,8-9H2,1H3,(H,20,23).
What are the key properties of N-cycloheptyl-10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxamide?
N-cycloheptyl-10-methyl-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 355.46 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-10-methyl-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 2059298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).