N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide

C27H28N2O4S — CID 5205354

IUPACN-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N2O4S/c1-18(2)15-28(27(31)20-8-9-22-23(14-20)33-17-32-22)16-25(30)29-12-10-24-21(11-13-34-24)26(29)19-6-4-3-5-7-19/h3-9,11,13-14,18,26H,10,12,15-17H2,1-2H3
InChIKeyQWMFXMSHILUDEZ-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.75
Rot. Bonds6

About N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide

N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 5205354) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID5205354
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC NameN-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)CN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C27H28N2O4S/c1-18(2)15-28(27(31)20-8-9-22-23(14-20)33-17-32-22)16-25(30)29-12-10-24-21(11-13-34-24)26(29)19-6-4-3-5-7-19/h3-9,11,13-14,18,26H,10,12,15-17H2,1-2H3
InChIKeyQWMFXMSHILUDEZ-UHFFFAOYSA-N
XLogP4.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-ethoxypropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 3641835
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 5138361
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-4-pentylbenzamide
CID 3896430
N-ethyl-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4305921
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-thiophen-2-ylacetamide
CID 3627672
1,1-dimethyl-3-(2-methylpropyl)-3-[2-oxo-2-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]urea
CID 7215314
N-(2-methylpropyl)-N-[2-oxo-2-[(4R)-4-[(4-propan-2-ylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 98280890
3,4-dichloro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 4000333
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)naphthalene-2-carboxamide
CID 4566497
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 4212921
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 24717558
N-[2-[4-(4-tert-butylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 3252663

Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide (CID 5205354) is N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide is CC(C)CN(CC(=O)N1CCc2sccc2C1c1ccccc1)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is QWMFXMSHILUDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-18(2)15-28(27(31)20-8-9-22-23(14-20)33-17-32-22)16-25(30)29-12-10-24-21(11-13-34-24)26(29)19-6-4-3-5-7-19/h3-9,11,13-14,18,26H,10,12,15-17H2,1-2H3.
What are the key properties of N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide?
N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 476.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5205354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).