(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide

C18H24N4O3S — CID 137222493

IUPAC(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
SMILESO=C(NCCCSCc1ccco1)N1CCC[C@H](c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H24N4O3S/c23-17-10-16(20-13-21-17)14-4-1-7-22(11-14)18(24)19-6-3-9-26-12-15-5-2-8-25-15/h2,5,8,10,13-14H,1,3-4,6-7,9,11-12H2,(H,19,24)(H,20,21,23)/t14-/m0/s1
InChIKeyPCYGENLMQMBWPW-AWEZNQCLSA-N
MW376.48 g/mol
LogP2.58
Rot. Bonds7

About (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide

(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide (PubChem CID 137222493) has the molecular formula C18H24N4O3S and a molecular weight of 376.48 g/mol. Its IUPAC name is (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
PubChem CID137222493
Molecular FormulaC18H24N4O3S
Molecular Weight376.48 g/mol
Exact Mass376.16
IUPAC Name(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
SMILESO=C(NCCCSCc1ccco1)N1CCC[C@H](c2cc(=O)[nH]cn2)C1
InChIInChI=1S/C18H24N4O3S/c23-17-10-16(20-13-21-17)14-4-1-7-22(11-14)18(24)19-6-3-9-26-12-15-5-2-8-25-15/h2,5,8,10,13-14H,1,3-4,6-7,9,11-12H2,(H,19,24)(H,20,21,23)/t14-/m0/s1
InChIKeyPCYGENLMQMBWPW-AWEZNQCLSA-N
XLogP2.58
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyclooctylethyl)-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137150709
(3R)-3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137043793
3-(6-oxo-1H-pyrimidin-4-yl)-N-[3-(4-propan-2-ylphenyl)propyl]piperidine-1-carboxamide
CID 137028643
(3R)-3-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-1,3-dicarboxamide
CID 97454873
N-[3-(furan-2-yl)propyl]-3-(1H-imidazol-2-yl)piperidine-1-carboxamide
CID 122562007
(3S)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137027866
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(furan-2-ylmethoxy)propyl]piperidine-1-carboxamide
CID 75451642
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137150690
4-[(3S)-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136801295
N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 74238584
1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-3-carboxamide
CID 43931847

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The IUPAC name of (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide (CID 137222493) is (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide.
What is the SMILES notation for (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The canonical SMILES for (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide is O=C(NCCCSCc1ccco1)N1CCC[C@H](c2cc(=O)[nH]cn2)C1.
What is the InChIKey of (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
The InChIKey is PCYGENLMQMBWPW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3S/c23-17-10-16(20-13-21-17)14-4-1-7-22(11-14)18(24)19-6-3-9-26-12-15-5-2-8-25-15/h2,5,8,10,13-14H,1,3-4,6-7,9,11-12H2,(H,19,24)(H,20,21,23)/t14-/m0/s1.
What are the key properties of (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide?
(3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-3-(6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide is sourced from PubChem (CID 137222493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).