N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

C22H23FN4O4S2 — CID 16861687

IUPACN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C#N)C1
InChIInChI=1S/C22H23FN4O4S2/c1-14(28)26-10-8-18-19(11-24)22(32-20(18)13-26)25-21(29)15-3-2-9-27(12-15)33(30,31)17-6-4-16(23)5-7-17/h4-7,15H,2-3,8-10,12-13H2,1H3,(H,25,29)
InChIKeyZURPIUCOEFMYFW-UHFFFAOYSA-N
MW490.58 g/mol
LogP2.70
Rot. Bonds4

About N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 16861687) has the molecular formula C22H23FN4O4S2 and a molecular weight of 490.58 g/mol. Its IUPAC name is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID16861687
Molecular FormulaC22H23FN4O4S2
Molecular Weight490.58 g/mol
Exact Mass490.11
IUPAC NameN-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
SMILESCC(=O)N1CCc2c(sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C#N)C1
InChIInChI=1S/C22H23FN4O4S2/c1-14(28)26-10-8-18-19(11-24)22(32-20(18)13-26)25-21(29)15-3-2-9-27(12-15)33(30,31)17-6-4-16(23)5-7-17/h4-7,15H,2-3,8-10,12-13H2,1H3,(H,25,29)
InChIKeyZURPIUCOEFMYFW-UHFFFAOYSA-N
XLogP2.70
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 16923874
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-4-piperidin-1-ylsulfonylbenzamide
CID 4303781
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)cyclopentanecarboxamide
CID 43950811
ethyl 3-carbamoyl-2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 16861697
methyl 2-[[1-(4-fluorophenyl)sulfonylpiperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16861647
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2,4-difluorobenzamide
CID 43950810
6-acetyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylbenzoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 3495362
N-(1-acetyl-2,3-dihydroindol-4-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 167840298
ethyl 3-cyano-2-[[2-(4-fluorophenyl)sulfonylacetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 41151818
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzamide
CID 42427910
N-[3-(acetamidocarbamoyl)-6-acetyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 4122887
6-O-ethyl 3-O-methyl 2-[[1-(benzenesulfonyl)piperidine-3-carbonyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 16861698

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide (CID 16861687) is N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is CC(=O)N1CCc2c(sc(NC(=O)C3CCCN(S(=O)(=O)c4ccc(F)cc4)C3)c2C#N)C1.
What is the InChIKey of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is ZURPIUCOEFMYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O4S2/c1-14(28)26-10-8-18-19(11-24)22(32-20(18)13-26)25-21(29)15-3-2-9-27(12-15)33(30,31)17-6-4-16(23)5-7-17/h4-7,15H,2-3,8-10,12-13H2,1H3,(H,25,29).
What are the key properties of N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide?
N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 490.58 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 16861687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).