N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

C22H26FN3O3S — CID 78850062

IUPACN-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O3S/c1-15(2)19(24-20(27)18-9-5-14-30-18)22(29)26-11-6-10-25(12-13-26)21(28)16-7-3-4-8-17(16)23/h3-5,7-9,14-15,19H,6,10-13H2,1-2H3,(H,24,27)
InChIKeyKBPYQPPLTOZOCZ-UHFFFAOYSA-N
MW431.53 g/mol
LogP3.02
Rot. Bonds5

About N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide

N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (PubChem CID 78850062) has the molecular formula C22H26FN3O3S and a molecular weight of 431.53 g/mol. Its IUPAC name is N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
PubChem CID78850062
Molecular FormulaC22H26FN3O3S
Molecular Weight431.53 g/mol
Exact Mass431.17
IUPAC NameN-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
SMILESCC(C)C(NC(=O)c1cccs1)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H26FN3O3S/c1-15(2)19(24-20(27)18-9-5-14-30-18)22(29)26-11-6-10-25(12-13-26)21(28)16-7-3-4-8-17(16)23/h3-5,7-9,14-15,19H,6,10-13H2,1-2H3,(H,24,27)
InChIKeyKBPYQPPLTOZOCZ-UHFFFAOYSA-N
XLogP3.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[3-methyl-1-oxo-1-(4-propan-2-ylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
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N-[(2S)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)butan-2-yl]thiophene-2-carboxamide
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N-[1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
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(2S)-2-amino-1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one;hydrochloride
CID 119282161
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CID 47008426
2-fluoro-N-[3-methyl-1-oxo-1-(4-phenylpiperazin-1-yl)butan-2-yl]benzamide
CID 78511668
N-[(1S)-1-[1-(2-fluorobenzoyl)piperidin-4-yl]-2-oxo-2-(propylamino)ethyl]thiophene-2-carboxamide
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N-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]thiophene-2-carboxamide
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N-[3-methyl-1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide (CID 78850062) is N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is CC(C)C(NC(=O)c1cccs1)C(=O)N1CCCN(C(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
The InChIKey is KBPYQPPLTOZOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O3S/c1-15(2)19(24-20(27)18-9-5-14-30-18)22(29)26-11-6-10-25(12-13-26)21(28)16-7-3-4-8-17(16)23/h3-5,7-9,14-15,19H,6,10-13H2,1-2H3,(H,24,27).
What are the key properties of N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide?
N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 78850062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).