3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide

C24H32N2OS — CID 22840497

IUPAC3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESCCCCC[C@]1(c2ccsc2)C[C@H]1C=CC(=O)NCCCCc1cccnc1
InChIInChI=1S/C24H32N2OS/c1-2-3-5-13-24(22-12-16-28-19-22)17-21(24)10-11-23(27)26-15-6-4-8-20-9-7-14-25-18-20/h7,9-12,14,16,18-19,21H,2-6,8,13,15,17H2,1H3,(H,26,27)/t21-,24+/m1/s1
InChIKeyDBKBSTRMRKOFOS-QPPBQGQZSA-N
MW396.60 g/mol
LogP5.68
Rot. Bonds12

About 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide

3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide (PubChem CID 22840497) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
PubChem CID22840497
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESCCCCC[C@]1(c2ccsc2)C[C@H]1C=CC(=O)NCCCCc1cccnc1
InChIInChI=1S/C24H32N2OS/c1-2-3-5-13-24(22-12-16-28-19-22)17-21(24)10-11-23(27)26-15-6-4-8-20-9-7-14-25-18-20/h7,9-12,14,16,18-19,21H,2-6,8,13,15,17H2,1H3,(H,26,27)/t21-,24+/m1/s1
InChIKeyDBKBSTRMRKOFOS-QPPBQGQZSA-N
XLogP5.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The IUPAC name of 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide (CID 22840497) is 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide is CCCCC[C@]1(c2ccsc2)C[C@H]1C=CC(=O)NCCCCc1cccnc1.
What is the InChIKey of 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The InChIKey is DBKBSTRMRKOFOS-QPPBQGQZSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-2-3-5-13-24(22-12-16-28-19-22)17-21(24)10-11-23(27)26-15-6-4-8-20-9-7-14-25-18-20/h7,9-12,14,16,18-19,21H,2-6,8,13,15,17H2,1H3,(H,26,27)/t21-,24+/m1/s1.
What are the key properties of 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide has a molecular weight of 396.60 g/mol, XLogP of 5.68, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 22840497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).