N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide

C28H38N4O2S — CID 166040967

IUPACN-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CSCCN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C28H38N4O2S/c1-28(2,3)21-11-13-23(14-12-21)32(27(34)24-19-35-17-16-30-24)25(20-8-7-15-29-18-20)26(33)31-22-9-5-4-6-10-22/h7-8,11-15,18,22,24-25,30H,4-6,9-10,16-17,19H2,1-3H3,(H,31,33)
InChIKeyDISQOUWXUVCBDE-UHFFFAOYSA-N
MW494.71 g/mol
LogP4.61
Rot. Bonds6

About N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide

N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide (PubChem CID 166040967) has the molecular formula C28H38N4O2S and a molecular weight of 494.71 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide
PubChem CID166040967
Molecular FormulaC28H38N4O2S
Molecular Weight494.71 g/mol
Exact Mass494.27
IUPAC NameN-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide
SMILESCC(C)(C)c1ccc(N(C(=O)C2CSCCN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1
InChIInChI=1S/C28H38N4O2S/c1-28(2,3)21-11-13-23(14-12-21)32(27(34)24-19-35-17-16-30-24)25(20-8-7-15-29-18-20)26(33)31-22-9-5-4-6-10-22/h7-8,11-15,18,22,24-25,30H,4-6,9-10,16-17,19H2,1-3H3,(H,31,33)
InChIKeyDISQOUWXUVCBDE-UHFFFAOYSA-N
XLogP4.61
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.71
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-oxopyrrolidine-2-carboxamide
CID 166040529
(2R,4S)-N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methylsulfonylpyrrolidine-2-carboxamide
CID 166040708
N-(4-tert-butylphenyl)-4-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040170
tert-butyl (3S)-3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156893892
tert-butyl 3-[(4-tert-butylphenyl)-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]carbamoyl]thiomorpholine-4-carboxylate
CID 156894572
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide;N-(4-tert-butylphenyl)-N-[2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 157344591
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-1-(5-methyl-3-pyridinyl)-2-oxoethyl]pyrrolidine-2-carboxamide
CID 167612729
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-phenylmethoxypyrrolidine-2-carboxamide
CID 166040188
N-(4-tert-butylphenyl)-N-[(1S)-2-(cyclopentylamino)-2-oxo-1-pyridin-3-ylethyl]-1H-imidazole-5-carboxamide
CID 156907379
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-1-methyl-3-(trifluoromethyl)azetidine-2-carboxamide
CID 156893029
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-2-methylpyrrolidine-2-carboxamide
CID 156893109
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-3-hydroxyazetidine-2-carboxamide
CID 156893524

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide (CID 166040967) is N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide is CC(C)(C)c1ccc(N(C(=O)C2CSCCN2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide?
The InChIKey is DISQOUWXUVCBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O2S/c1-28(2,3)21-11-13-23(14-12-21)32(27(34)24-19-35-17-16-30-24)25(20-8-7-15-29-18-20)26(33)31-22-9-5-4-6-10-22/h7-8,11-15,18,22,24-25,30H,4-6,9-10,16-17,19H2,1-3H3,(H,31,33).
What are the key properties of N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide?
N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide has a molecular weight of 494.71 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]thiomorpholine-3-carboxamide is sourced from PubChem (CID 166040967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).