(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide

C21H30FN3O2S — CID 93001954

IUPAC(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)N2CCSCC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2S/c1-2-3-10-23-21(27)25-15-17(20(26)24-11-13-28-14-12-24)6-9-19(25)16-4-7-18(22)8-5-16/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3,(H,23,27)/t17-,19+/m1/s1
InChIKeySRLAAINAYWCNQG-MJGOQNOKSA-N
MW407.56 g/mol
LogP3.66
Rot. Bonds5

About (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide

(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide (PubChem CID 93001954) has the molecular formula C21H30FN3O2S and a molecular weight of 407.56 g/mol. Its IUPAC name is (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
PubChem CID93001954
Molecular FormulaC21H30FN3O2S
Molecular Weight407.56 g/mol
Exact Mass407.20
IUPAC Name(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
SMILESCCCCNC(=O)N1C[C@H](C(=O)N2CCSCC2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H30FN3O2S/c1-2-3-10-23-21(27)25-15-17(20(26)24-11-13-28-14-12-24)6-9-19(25)16-4-7-18(22)8-5-16/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3,(H,23,27)/t17-,19+/m1/s1
InChIKeySRLAAINAYWCNQG-MJGOQNOKSA-N
XLogP3.66
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-2-(4-fluoro-3-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide
CID 46071987
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 92997081
(3S,6R)-1-N-butyl-6-(4-fluorophenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 93328583
1-N-butyl-6-(4-fluorophenyl)-3-N-(pyridin-3-ylmethyl)piperidine-1,3-dicarboxamide
CID 46041651
1-N-butyl-6-(4-fluorophenyl)-3-N-(1-phenylethyl)piperidine-1,3-dicarboxamide
CID 46041648
N-butyl-2-(4-fluorophenyl)-1,3-thiazolidine-3-carboxamide
CID 3359545
(3R,6S)-3-N-[(2S)-butan-2-yl]-1-N-butyl-6-(4-fluoro-3-methylphenyl)piperidine-1,3-dicarboxamide
CID 92997251
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 46041682
N-butyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxamide
CID 109145085
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-prop-2-enylpiperidine-1,3-dicarboxamide
CID 46067622
1-N-butyl-6-(4-fluoro-3-methylphenyl)-3-N-(pyridin-2-ylmethyl)piperidine-1,3-dicarboxamide
CID 42866470
cyclopropyl-[4-[(2R)-2-(4-fluorophenyl)azetidine-1-carbonyl]piperidin-1-yl]methanone
CID 97149488

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The IUPAC name of (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide (CID 93001954) is (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide.
What is the SMILES notation for (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The canonical SMILES for (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide is CCCCNC(=O)N1C[C@H](C(=O)N2CCSCC2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
The InChIKey is SRLAAINAYWCNQG-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H30FN3O2S/c1-2-3-10-23-21(27)25-15-17(20(26)24-11-13-28-14-12-24)6-9-19(25)16-4-7-18(22)8-5-16/h4-5,7-8,17,19H,2-3,6,9-15H2,1H3,(H,23,27)/t17-,19+/m1/s1.
What are the key properties of (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide?
(2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide has a molecular weight of 407.56 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-N-butyl-2-(4-fluorophenyl)-5-(thiomorpholine-4-carbonyl)piperidine-1-carboxamide is sourced from PubChem (CID 93001954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).