N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide

C21H25N5O3S — CID 92623123

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(C2CCN(S(C)(=O)=O)CC2)nc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N5O3S/c1-14(20-24-18-5-3-4-6-19(18)25-20)23-21(27)16-7-8-17(22-13-16)15-9-11-26(12-10-15)30(2,28)29/h3-8,13-15H,9-12H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyJBAZLTUBNBSQLR-AWEZNQCLSA-N
MW427.53 g/mol
LogP2.59
Rot. Bonds5

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide (PubChem CID 92623123) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
PubChem CID92623123
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
SMILESC[C@H](NC(=O)c1ccc(C2CCN(S(C)(=O)=O)CC2)nc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H25N5O3S/c1-14(20-24-18-5-3-4-6-19(18)25-20)23-21(27)16-7-8-17(22-13-16)15-9-11-26(12-10-15)30(2,28)29/h3-8,13-15H,9-12H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1
InChIKeyJBAZLTUBNBSQLR-AWEZNQCLSA-N
XLogP2.59
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide (CID 92623123) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide is C[C@H](NC(=O)c1ccc(C2CCN(S(C)(=O)=O)CC2)nc1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide?
The InChIKey is JBAZLTUBNBSQLR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14(20-24-18-5-3-4-6-19(18)25-20)23-21(27)16-7-8-17(22-13-16)15-9-11-26(12-10-15)30(2,28)29/h3-8,13-15H,9-12H2,1-2H3,(H,23,27)(H,24,25)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-6-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 92623123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).