(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C21H24N4O3S2 — CID 34583956

IUPAC(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H24N4O3S2/c26-21(19-8-3-12-25(16-19)30(27,28)20-9-4-13-29-20)22-14-17-6-1-2-7-18(17)15-24-11-5-10-23-24/h1-2,4-7,9-11,13,19H,3,8,12,14-16H2,(H,22,26)/t19-/m1/s1
InChIKeyOFKWEVOZOQMQTF-LJQANCHMSA-N
MW444.58 g/mol
LogP2.71
Rot. Bonds7

About (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 34583956) has the molecular formula C21H24N4O3S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID34583956
Molecular FormulaC21H24N4O3S2
Molecular Weight444.58 g/mol
Exact Mass444.13
IUPAC Name(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESO=C(NCc1ccccc1Cn1cccn1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1
InChIInChI=1S/C21H24N4O3S2/c26-21(19-8-3-12-25(16-19)30(27,28)20-9-4-13-29-20)22-14-17-6-1-2-7-18(17)15-24-11-5-10-23-24/h1-2,4-7,9-11,13,19H,3,8,12,14-16H2,(H,22,26)/t19-/m1/s1
InChIKeyOFKWEVOZOQMQTF-LJQANCHMSA-N
XLogP2.71
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[(2-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019817
N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]cyclobutanecarboxamide
CID 35955520
(3R)-N-propyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802331
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 27333455
(3R)-N-[(4-methylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 7410118
(3S)-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 35615339
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 132669499
(3S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 30392383
N-(2-naphthalen-1-ylethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 46442413
N-(cyclohexen-1-ylmethyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 133239605
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
(3S)-N-methyl-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 92802328

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 34583956) is (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is O=C(NCc1ccccc1Cn1cccn1)[C@@H]1CCCN(S(=O)(=O)c2cccs2)C1.
What is the InChIKey of (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is OFKWEVOZOQMQTF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N4O3S2/c26-21(19-8-3-12-25(16-19)30(27,28)20-9-4-13-29-20)22-14-17-6-1-2-7-18(17)15-24-11-5-10-23-24/h1-2,4-7,9-11,13,19H,3,8,12,14-16H2,(H,22,26)/t19-/m1/s1.
What are the key properties of (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
(3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 34583956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).