N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide

C16H20N4OS — CID 53164739

IUPACN-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C16H20N4OS/c1-12-6-9-22-14(12)15(21)19-13-10-17-16(18-11-13)20-7-4-2-3-5-8-20/h6,9-11H,2-5,7-8H2,1H3,(H,19,21)
InChIKeyIRFQMQCTOMMIFS-UHFFFAOYSA-N
MW316.43 g/mol
LogP3.48
Rot. Bonds3

About N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide

N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide (PubChem CID 53164739) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide
PubChem CID53164739
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1cnc(N2CCCCCC2)nc1
InChIInChI=1S/C16H20N4OS/c1-12-6-9-22-14(12)15(21)19-13-10-17-16(18-11-13)20-7-4-2-3-5-8-20/h6,9-11H,2-5,7-8H2,1H3,(H,19,21)
InChIKeyIRFQMQCTOMMIFS-UHFFFAOYSA-N
XLogP3.48
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide (CID 53164739) is N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1cnc(N2CCCCCC2)nc1.
What is the InChIKey of N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide?
The InChIKey is IRFQMQCTOMMIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12-6-9-22-14(12)15(21)19-13-10-17-16(18-11-13)20-7-4-2-3-5-8-20/h6,9-11H,2-5,7-8H2,1H3,(H,19,21).
What are the key properties of N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide?
N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide has a molecular weight of 316.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)pyrimidin-5-yl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 53164739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).