1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide

C22H29N5O3S — CID 55721872

IUPAC1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCN(c2ncccn2)CC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H29N5O3S/c28-21(25-20-9-13-26(14-10-20)22-23-11-4-12-24-22)19-7-15-27(16-8-19)31(29,30)17-18-5-2-1-3-6-18/h1-6,11-12,19-20H,7-10,13-17H2,(H,25,28)
InChIKeyLDPAIILOIRLQTF-UHFFFAOYSA-N
MW443.57 g/mol
LogP1.80
Rot. Bonds6

About 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide

1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 55721872) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID55721872
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESO=C(NC1CCN(c2ncccn2)CC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C22H29N5O3S/c28-21(25-20-9-13-26(14-10-20)22-23-11-4-12-24-22)19-7-15-27(16-8-19)31(29,30)17-18-5-2-1-3-6-18/h1-6,11-12,19-20H,7-10,13-17H2,(H,25,28)
InChIKeyLDPAIILOIRLQTF-UHFFFAOYSA-N
XLogP1.80
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998185
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CID 86967936
N-(2-phenylethyl)-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 1442082
N-(1-benzylpiperidin-4-yl)-1-(5-phenylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53010355
1-benzylsulfonyl-N-(2-pyrazol-1-yl-3-pyridinyl)piperidine-4-carboxamide
CID 60553157
1-[(4-methylphenyl)methylsulfonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 46265556
1-pyrazin-2-yl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 23609685
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
CID 110823299
2-(4-phenylphenyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55721980
4-amino-N-(1-benzylsulfonylpiperidin-4-yl)butanamide
CID 119330438
1-benzylsulfonyl-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 55685731
1-benzylsulfonyl-N-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide (CID 55721872) is 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide is O=C(NC1CCN(c2ncccn2)CC1)C1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is LDPAIILOIRLQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3S/c28-21(25-20-9-13-26(14-10-20)22-23-11-4-12-24-22)19-7-15-27(16-8-19)31(29,30)17-18-5-2-1-3-6-18/h1-6,11-12,19-20H,7-10,13-17H2,(H,25,28).
What are the key properties of 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 55721872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).