(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide

C22H28N4O4S2 — CID 33179413

IUPAC(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)s1
InChIInChI=1S/C22H28N4O4S2/c1-17-9-10-20(31-17)32(29,30)26-14-12-24(13-15-26)21(27)18-6-5-11-25(16-18)22(28)23-19-7-3-2-4-8-19/h2-4,7-10,18H,5-6,11-16H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyXYKAYWONGZKJNR-GOSISDBHSA-N
MW476.62 g/mol
LogP2.83
Rot. Bonds4

About (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide

(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide (PubChem CID 33179413) has the molecular formula C22H28N4O4S2 and a molecular weight of 476.62 g/mol. Its IUPAC name is (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
PubChem CID33179413
Molecular FormulaC22H28N4O4S2
Molecular Weight476.62 g/mol
Exact Mass476.16
IUPAC Name(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)s1
InChIInChI=1S/C22H28N4O4S2/c1-17-9-10-20(31-17)32(29,30)26-14-12-24(13-15-26)21(27)18-6-5-11-25(16-18)22(28)23-19-7-3-2-4-8-19/h2-4,7-10,18H,5-6,11-16H2,1H3,(H,23,28)/t18-/m1/s1
InChIKeyXYKAYWONGZKJNR-GOSISDBHSA-N
XLogP2.83
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-phenyl-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 8868811
1,4-diazepan-1-yl-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119418448
N-(5-methylthiophen-2-yl)-3-(piperidine-1-carbonyl)piperidine-1-carboxamide
CID 75374875
(3R)-3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 8967746
[4-(methylaminomethyl)piperidin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 119546707
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]methanone
CID 46521682
[4-(5-methylthiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-phenylmethanone
CID 110798201
[1-(5-methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 134050436
4-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 17474266
(3S)-3-N-(4-methylphenyl)-1-N-phenylpiperidine-1,3-dicarboxamide
CID 9071786
(3R)-N-phenyl-1-[1-(phenylcarbamoyl)piperidine-4-carbonyl]piperidine-3-carboxamide
CID 34568694
1-[1-(5-methylthiophen-2-yl)sulfonylpyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167253

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide (CID 33179413) is (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide is Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN(C(=O)Nc4ccccc4)C3)CC2)s1.
What is the InChIKey of (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
The InChIKey is XYKAYWONGZKJNR-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28N4O4S2/c1-17-9-10-20(31-17)32(29,30)26-14-12-24(13-15-26)21(27)18-6-5-11-25(16-18)22(28)23-19-7-3-2-4-8-19/h2-4,7-10,18H,5-6,11-16H2,1H3,(H,23,28)/t18-/m1/s1.
What are the key properties of (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide?
(3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 33179413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).