N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide

C25H34N2O2S — CID 5023565

IUPACN-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide
SMILESCCCCCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(C)CC
InChIInChI=1S/C25H34N2O2S/c1-4-6-8-13-23(28)27(19(3)5-2)18-24(29)26-16-14-22-21(15-17-30-22)25(26)20-11-9-7-10-12-20/h7,9-12,15,17,19,25H,4-6,8,13-14,16,18H2,1-3H3
InChIKeyKIVYYJSZELGTPY-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.43
Rot. Bonds9

About N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide

N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide (PubChem CID 5023565) has the molecular formula C25H34N2O2S and a molecular weight of 426.63 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide
PubChem CID5023565
Molecular FormulaC25H34N2O2S
Molecular Weight426.63 g/mol
Exact Mass426.23
IUPAC NameN-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide
SMILESCCCCCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(C)CC
InChIInChI=1S/C25H34N2O2S/c1-4-6-8-13-23(28)27(19(3)5-2)18-24(29)26-16-14-22-21(15-17-30-22)25(26)20-11-9-7-10-12-20/h7,9-12,15,17,19,25H,4-6,8,13-14,16,18H2,1-3H3
InChIKeyKIVYYJSZELGTPY-UHFFFAOYSA-N
XLogP5.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7289270
N-butyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]hexanamide
CID 7237908
N-[(2S)-butan-2-yl]-N-[2-[(4R)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 7265461
N-[(2R)-butan-2-yl]-2,2-dimethyl-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]propanamide
CID 7283286
N-butan-2-yl-2-(4-fluorophenyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]acetamide
CID 4317536
N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3607972
3-(1-adamantyl)-1-butan-2-yl-1-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]urea
CID 3578760
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yldecanamide
CID 3269836
N-[(2S)-butan-2-yl]-N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]propanamide
CID 7482610
N-(3-methoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]nonanamide
CID 4561624
N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]naphthalene-2-carboxamide
CID 92515783
N-[(2S)-butan-2-yl]-N-[2-oxo-2-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]naphthalene-2-carboxamide
CID 92515781

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide?
The IUPAC name of N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide (CID 5023565) is N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide.
What is the SMILES notation for N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide?
The canonical SMILES for N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide is CCCCCC(=O)N(CC(=O)N1CCc2sccc2C1c1ccccc1)C(C)CC.
What is the InChIKey of N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide?
The InChIKey is KIVYYJSZELGTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O2S/c1-4-6-8-13-23(28)27(19(3)5-2)18-24(29)26-16-14-22-21(15-17-30-22)25(26)20-11-9-7-10-12-20/h7,9-12,15,17,19,25H,4-6,8,13-14,16,18H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide?
N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide has a molecular weight of 426.63 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]hexanamide is sourced from PubChem (CID 5023565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).