4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide

C16H27N3O3S — CID 135002030

IUPAC4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCCCNC(=O)C1(N2C(=O)CSCC2C(N)=O)CCCCC1
InChIInChI=1S/C16H27N3O3S/c1-2-3-9-18-15(22)16(7-5-4-6-8-16)19-12(14(17)21)10-23-11-13(19)20/h12H,2-11H2,1H3,(H2,17,21)(H,18,22)
InChIKeyBONRPNIDDJLVQD-UHFFFAOYSA-N
MW341.48 g/mol
LogP1.03
Rot. Bonds6

About 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide

4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide (PubChem CID 135002030) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide.

Molecular Properties

Compound Name4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide
PubChem CID135002030
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide
SMILESCCCCNC(=O)C1(N2C(=O)CSCC2C(N)=O)CCCCC1
InChIInChI=1S/C16H27N3O3S/c1-2-3-9-18-15(22)16(7-5-4-6-8-16)19-12(14(17)21)10-23-11-13(19)20/h12H,2-11H2,1H3,(H2,17,21)(H,18,22)
InChIKeyBONRPNIDDJLVQD-UHFFFAOYSA-N
XLogP1.03
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R,6S)-6-Butyl-1-cyclohexylmethyl-3-mercaptomethyl-piperazine-2,5-dione
CID 9857957
N-cyclohexyl-2-(2,6-diethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 3522024
N-{2-[Bis(2-methylpropyl)amino]ethyl}-2-[(4-ethylcyclohexyl)formamido]-4-(methylsulfanyl)butanamide
CID 16188474
4-methyl-N-[4-methylsulfanyl-1-(2-morpholin-4-ylethylamino)-1-oxobutan-2-yl]cyclohexane-1-carboxamide
CID 3238919
S-[(6S)-7-(cyclohexylamino)-7-oxo-6-[[(2S)-6-oxopiperidine-2-carbonyl]amino]heptyl] 2-methylpropanethioate
CID 118721868
N-[(2R)-1-(methylamino)-3-methylsulfanyl-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 145989285
4-methyl-N-[1-{[2-(4-methylpiperidin-1-yl)ethyl]amino}-4-(methylsulfanyl)-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 16187658
(2S)-2-amino-4-methylsulfanyl-N-[(1-tridecanoylpiperidin-2-yl)methyl]butanamide
CID 44330815
N-ethyl-2-(1-thia-4-azaspiro[5.5]undecan-4-yl)acetamide
CID 71923888
N-propan-2-yl-2-(1-thia-4-azaspiro[5.5]undecan-4-yl)acetamide
CID 72103318
(3S)-4-[(2R)-2-amino-3-sulfanylpropanoyl]-3-(cyclohexylmethyl)piperazin-2-one
CID 155563838
1-[4-(3-Sulfanylpropanoyl)piperazin-1-yl]cyclohexane-1-carboxamide
CID 177680965

Frequently Asked Questions

What is the IUPAC name of 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide?
The IUPAC name of 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide (CID 135002030) is 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide.
What is the SMILES notation for 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide?
The canonical SMILES for 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide is CCCCNC(=O)C1(N2C(=O)CSCC2C(N)=O)CCCCC1.
What is the InChIKey of 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide?
The InChIKey is BONRPNIDDJLVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-2-3-9-18-15(22)16(7-5-4-6-8-16)19-12(14(17)21)10-23-11-13(19)20/h12H,2-11H2,1H3,(H2,17,21)(H,18,22).
What are the key properties of 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide?
4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide has a molecular weight of 341.48 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(butylcarbamoyl)cyclohexyl]-5-oxothiomorpholine-3-carboxamide is sourced from PubChem (CID 135002030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).