(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide

C21H31N3O5S — CID 92687039

IUPAC(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C21H31N3O5S/c25-20(22-11-8-18-5-2-1-3-6-18)19-7-4-12-24(17-19)30(26,27)23-13-9-21(10-14-23)28-15-16-29-21/h1-3,5-6,19H,4,7-17H2,(H,22,25)/t19-/m1/s1
InChIKeyNKVCWPVIABGCAV-LJQANCHMSA-N
MW437.56 g/mol
LogP1.14
Rot. Bonds6

About (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide

(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide (PubChem CID 92687039) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
PubChem CID92687039
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Name(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide
SMILESO=C(NCCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1
InChIInChI=1S/C21H31N3O5S/c25-20(22-11-8-18-5-2-1-3-6-18)19-7-4-12-24(17-19)30(26,27)23-13-9-21(10-14-23)28-15-16-29-21/h1-3,5-6,19H,4,7-17H2,(H,22,25)/t19-/m1/s1
InChIKeyNKVCWPVIABGCAV-LJQANCHMSA-N
XLogP1.14
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(2-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 92687016
N-[(4-chlorophenyl)methyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 22552816
(3S)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
CID 92687076
(3R)-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propyl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 92687078
N-(2-phenylethyl)-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 43876653
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(3-propylsulfanylpropyl)piperidine-3-carboxamide
CID 92687080
1-piperidin-1-ylsulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]piperidine-3-carboxamide
CID 22552986
(3S)-N-[3-(4-benzylpiperidin-1-yl)propyl]-1-morpholin-4-ylsulfonylpiperidine-3-carboxamide
CID 92686982
N-butan-2-yl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)piperidine-3-carboxamide
CID 22552814
(3S)-1-benzylsulfonyl-N-[2-(4-fluorophenyl)ethyl]piperidine-3-carboxamide
CID 1445004
1-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-[2-(4-methylphenyl)ethyl]piperidine-3-carboxamide
CID 15999456
1-(1-acetylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-3-carboxamide
CID 45221291

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide (CID 92687039) is (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide is O=C(NCCc1ccccc1)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1.
What is the InChIKey of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
The InChIKey is NKVCWPVIABGCAV-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31N3O5S/c25-20(22-11-8-18-5-2-1-3-6-18)19-7-4-12-24(17-19)30(26,27)23-13-9-21(10-14-23)28-15-16-29-21/h1-3,5-6,19H,4,7-17H2,(H,22,25)/t19-/m1/s1.
What are the key properties of (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide?
(3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide has a molecular weight of 437.56 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-N-(2-phenylethyl)piperidine-3-carboxamide is sourced from PubChem (CID 92687039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).