4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide

C21H32N4O3S — CID 70686028

IUPAC4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)c1
InChIInChI=1S/C21H32N4O3S/c1-29(27,28)20-6-2-5-18(14-20)22-21(26)24-12-10-23(11-13-24)15-17-4-3-9-25(16-17)19-7-8-19/h2,5-6,14,17,19H,3-4,7-13,15-16H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyZKEJIXVSIPFVQF-KRWDZBQOSA-N
MW420.58 g/mol
LogP2.11
Rot. Bonds5

About 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide

4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide (PubChem CID 70686028) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide
PubChem CID70686028
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide
SMILESCS(=O)(=O)c1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)c1
InChIInChI=1S/C21H32N4O3S/c1-29(27,28)20-6-2-5-18(14-20)22-21(26)24-12-10-23(11-13-24)15-17-4-3-9-25(16-17)19-7-8-19/h2,5-6,14,17,19H,3-4,7-13,15-16H2,1H3,(H,22,26)/t17-/m0/s1
InChIKeyZKEJIXVSIPFVQF-KRWDZBQOSA-N
XLogP2.11
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide (CID 70686028) is 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide is CS(=O)(=O)c1cccc(NC(=O)N2CCN(C[C@@H]3CCCN(C4CC4)C3)CC2)c1.
What is the InChIKey of 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide?
The InChIKey is ZKEJIXVSIPFVQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-29(27,28)20-6-2-5-18(14-20)22-21(26)24-12-10-23(11-13-24)15-17-4-3-9-25(16-17)19-7-8-19/h2,5-6,14,17,19H,3-4,7-13,15-16H2,1H3,(H,22,26)/t17-/m0/s1.
What are the key properties of 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide?
4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide has a molecular weight of 420.58 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-cyclopropylpiperidin-3-yl]methyl]-N-(3-methylsulfonylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 70686028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).