N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide

C29H35FN2O2S — CID 3974981

IUPACN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H35FN2O2S/c1-18(2)32(28(34)29-14-19-11-20(15-29)13-21(12-19)16-29)17-26(33)31-9-7-25-24(8-10-35-25)27(31)22-3-5-23(30)6-4-22/h3-6,8,10,18-21,27H,7,9,11-17H2,1-2H3
InChIKeyKXIXIEBIPKPTBH-UHFFFAOYSA-N
MW494.68 g/mol
LogP5.81
Rot. Bonds5

About N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide

N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide (PubChem CID 3974981) has the molecular formula C29H35FN2O2S and a molecular weight of 494.68 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide
PubChem CID3974981
Molecular FormulaC29H35FN2O2S
Molecular Weight494.68 g/mol
Exact Mass494.24
IUPAC NameN-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide
SMILESCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C29H35FN2O2S/c1-18(2)32(28(34)29-14-19-11-20(15-29)13-21(12-19)16-29)17-26(33)31-9-7-25-24(8-10-35-25)27(31)22-3-5-23(30)6-4-22/h3-6,8,10,18-21,27H,7,9,11-17H2,1-2H3
InChIKeyKXIXIEBIPKPTBH-UHFFFAOYSA-N
XLogP5.81
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(3-methoxypropyl)adamantane-1-carboxamide
CID 5028106
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
3,4-dichloro-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylbenzamide
CID 5168222
N-cyclopropyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 4544921
N-butan-2-yl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 5115460
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
1-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea
CID 7237776
N-[2-[(4S)-4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-methyl-N-(2-methylpropyl)butanamide
CID 7350078
1-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-(2-methylpropyl)urea
CID 3412561
N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 3561787
N-[2-[(4S)-4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-ylcyclopropanecarboxamide
CID 7361188
1-[2-[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3,3-dimethyl-1-propan-2-ylurea
CID 7238383

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide (CID 3974981) is N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide is CC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide?
The InChIKey is KXIXIEBIPKPTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2S/c1-18(2)32(28(34)29-14-19-11-20(15-29)13-21(12-19)16-29)17-26(33)31-9-7-25-24(8-10-35-25)27(31)22-3-5-23(30)6-4-22/h3-6,8,10,18-21,27H,7,9,11-17H2,1-2H3.
What are the key properties of N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide?
N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-propan-2-yladamantane-1-carboxamide is sourced from PubChem (CID 3974981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).