(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

C19H29N3O4S — CID 133109656

IUPAC(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCCSCc1ccco1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C19H29N3O4S/c23-18(21-4-2-10-27-14-17-3-1-7-26-17)15-11-16(13-20-12-15)19(24)22-5-8-25-9-6-22/h1,3,7,15-16,20H,2,4-6,8-14H2,(H,21,23)/t15-,16+/m0/s1
InChIKeySQRZWVFRVSODPB-JKSUJKDBSA-N
MW395.53 g/mol
LogP1.10
Rot. Bonds8

About (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide (PubChem CID 133109656) has the molecular formula C19H29N3O4S and a molecular weight of 395.53 g/mol. Its IUPAC name is (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
PubChem CID133109656
Molecular FormulaC19H29N3O4S
Molecular Weight395.53 g/mol
Exact Mass395.19
IUPAC Name(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCCSCc1ccco1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C19H29N3O4S/c23-18(21-4-2-10-27-14-17-3-1-7-26-17)15-11-16(13-20-12-15)19(24)22-5-8-25-9-6-22/h1,3,7,15-16,20H,2,4-6,8-14H2,(H,21,23)/t15-,16+/m0/s1
InChIKeySQRZWVFRVSODPB-JKSUJKDBSA-N
XLogP1.10
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-N-[3-(furan-2-ylmethylsulfanyl)propyl]piperidine-1,3-dicarboxamide
CID 97454873
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 74236548
N-[3-(furan-2-ylmethylsulfanyl)propyl]-1,1-dioxothiolane-3-carboxamide
CID 74238584
N-[2-(2-methylpyrazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 156605985
(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 133115531
(3R,5R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 72848218
(3R,5S)-N-[2-[(4-methyl-2-pyridinyl)amino]ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 72874306
1-benzoyl-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-4-carboxamide
CID 3437366
(3S)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]-1-methylpiperidine-3-carboxamide
CID 99970113
N-[3-(furan-2-ylmethylsulfanyl)propyl]-4-methylpiperidine-4-carboxamide
CID 72859219
1-(4-fluorophenyl)-3-[3-(furan-2-ylmethylsulfanyl)propyl]urea
CID 23607946
1-[(2,6-dichlorophenyl)methyl]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]piperidine-3-carboxamide
CID 43922708

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide (CID 133109656) is (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide is O=C(NCCCSCc1ccco1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
The InChIKey is SQRZWVFRVSODPB-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H29N3O4S/c23-18(21-4-2-10-27-14-17-3-1-7-26-17)15-11-16(13-20-12-15)19(24)22-5-8-25-9-6-22/h1,3,7,15-16,20H,2,4-6,8-14H2,(H,21,23)/t15-,16+/m0/s1.
What are the key properties of (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 133109656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).