3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

C19H28N2O3S — CID 75831174

IUPAC3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCc1cc(C=CC(=O)NC2CCS(=O)(=O)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C19H28N2O3S/c1-14-12-16(15(2)21(14)18-6-4-3-5-7-18)8-9-19(22)20-17-10-11-25(23,24)13-17/h8-9,12,17-18H,3-7,10-11,13H2,1-2H3,(H,20,22)
InChIKeyDRIYUTDDTUXMFQ-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.93
Rot. Bonds4

About 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide

3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (PubChem CID 75831174) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
PubChem CID75831174
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
SMILESCc1cc(C=CC(=O)NC2CCS(=O)(=O)C2)c(C)n1C1CCCCC1
InChIInChI=1S/C19H28N2O3S/c1-14-12-16(15(2)21(14)18-6-4-3-5-7-18)8-9-19(22)20-17-10-11-25(23,24)13-17/h8-9,12,17-18H,3-7,10-11,13H2,1-2H3,(H,20,22)
InChIKeyDRIYUTDDTUXMFQ-UHFFFAOYSA-N
XLogP2.93
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 47123773
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoic acid
CID 6235481
3-[[(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]amino]-N-propan-2-ylpropanamide
CID 55599737
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9302019
N-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 3126681
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1,3,5-trimethylpyrazol-4-yl)prop-2-en-1-one
CID 76870933
(E)-3-(2-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide
CID 5334713
(E)-N-(3-acetamidophenyl)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enamide
CID 17487318
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-(1-propan-2-ylpyrazol-4-yl)prop-2-en-1-one
CID 76877958
(E)-3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 51866191
(E)-N-[(3S)-1,1-dioxothiolan-3-yl]-3-phenylprop-2-enamide
CID 7064383
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-[3-[ethyl(methylsulfonyl)amino]propyl]prop-2-enamide
CID 55978028

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The IUPAC name of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide (CID 75831174) is 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The canonical SMILES for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is Cc1cc(C=CC(=O)NC2CCS(=O)(=O)C2)c(C)n1C1CCCCC1.
What is the InChIKey of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
The InChIKey is DRIYUTDDTUXMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-14-12-16(15(2)21(14)18-6-4-3-5-7-18)8-9-19(22)20-17-10-11-25(23,24)13-17/h8-9,12,17-18H,3-7,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide?
3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide has a molecular weight of 364.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-N-(1,1-dioxothiolan-3-yl)prop-2-enamide is sourced from PubChem (CID 75831174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).