3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide

C24H25N5O2S — CID 95830797

IUPAC3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)c1cn2cccnc2n1
InChIInChI=1S/C24H25N5O2S/c1-25-22(30)21-18(17-9-4-5-10-20(17)32-21)14-16-8-3-2-6-13-29(16)23(31)19-15-28-12-7-11-26-24(28)27-19/h4-5,7,9-12,15-16H,2-3,6,8,13-14H2,1H3,(H,25,30)/t16-/m1/s1
InChIKeyRENKGFSXMFHYSY-MRXNPFEDSA-N
MW447.56 g/mol
LogP3.93
Rot. Bonds4

About 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide

3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide (PubChem CID 95830797) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
PubChem CID95830797
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide
SMILESCNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)c1cn2cccnc2n1
InChIInChI=1S/C24H25N5O2S/c1-25-22(30)21-18(17-9-4-5-10-20(17)32-21)14-16-8-3-2-6-13-29(16)23(31)19-15-28-12-7-11-26-24(28)27-19/h4-5,7,9-12,15-16H,2-3,6,8,13-14H2,1H3,(H,25,30)/t16-/m1/s1
InChIKeyRENKGFSXMFHYSY-MRXNPFEDSA-N
XLogP3.93
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide (CID 95830797) is 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide is CNC(=O)c1sc2ccccc2c1C[C@H]1CCCCCN1C(=O)c1cn2cccnc2n1.
What is the InChIKey of 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is RENKGFSXMFHYSY-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-25-22(30)21-18(17-9-4-5-10-20(17)32-21)14-16-8-3-2-6-13-29(16)23(31)19-15-28-12-7-11-26-24(28)27-19/h4-5,7,9-12,15-16H,2-3,6,8,13-14H2,1H3,(H,25,30)/t16-/m1/s1.
What are the key properties of 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide?
3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 447.56 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-1-(imidazo[1,2-a]pyrimidine-2-carbonyl)azepan-2-yl]methyl]-N-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 95830797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).