(3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide

C22H29N5O3S — CID 37025382

IUPAC(3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCCN(c2cnccn2)C1
InChIInChI=1S/C22H29N5O3S/c28-22(18-7-6-12-26(17-18)21-16-23-10-11-24-21)25-19-8-5-9-20(15-19)31(29,30)27-13-3-1-2-4-14-27/h5,8-11,15-16,18H,1-4,6-7,12-14,17H2,(H,25,28)/t18-/m1/s1
InChIKeyZDPHCUPFQBRGMN-GOSISDBHSA-N
MW443.57 g/mol
LogP2.90
Rot. Bonds5

About (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide

(3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide (PubChem CID 37025382) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
PubChem CID37025382
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name(3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
SMILESO=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCCN(c2cnccn2)C1
InChIInChI=1S/C22H29N5O3S/c28-22(18-7-6-12-26(17-18)21-16-23-10-11-24-21)25-19-8-5-9-20(15-19)31(29,30)27-13-3-1-2-4-14-27/h5,8-11,15-16,18H,1-4,6-7,12-14,17H2,(H,25,28)/t18-/m1/s1
InChIKeyZDPHCUPFQBRGMN-GOSISDBHSA-N
XLogP2.90
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-propan-2-ylphenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 46573311
N-[3-(dimethylcarbamoyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 46597194
(3S)-N-(4-piperidin-1-ylphenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 37070977
N-(4-piperidin-1-ylphenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 47024919
(3S)-N-phenyl-1-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperidine-3-carboxamide
CID 51927781
(3R)-3-N-(3-pyrrolidin-1-ylsulfonylphenyl)piperidine-1,3-dicarboxamide
CID 9073712
(3R)-N-phenyl-1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidine-3-carboxamide
CID 51927782
4-[(3-piperidin-1-ylsulfonylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120672164
N-(3-methyl-4-pyridin-3-ylphenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 166280142
(3R)-N-(5-acetamido-2-chlorophenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 94632049
(3S)-N-(5-acetamido-2-chlorophenyl)-1-pyrazin-2-ylpiperidine-3-carboxamide
CID 94632050
1-pyrazin-2-yl-N-(3,4,5-trimethoxyphenyl)piperidine-3-carboxamide
CID 46573508

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide (CID 37025382) is (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide is O=C(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)[C@@H]1CCCN(c2cnccn2)C1.
What is the InChIKey of (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide?
The InChIKey is ZDPHCUPFQBRGMN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N5O3S/c28-22(18-7-6-12-26(17-18)21-16-23-10-11-24-21)25-19-8-5-9-20(15-19)31(29,30)27-13-3-1-2-4-14-27/h5,8-11,15-16,18H,1-4,6-7,12-14,17H2,(H,25,28)/t18-/m1/s1.
What are the key properties of (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide?
(3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[3-(azepan-1-ylsulfonyl)phenyl]-1-pyrazin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 37025382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).