4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide

C21H23FN4OS — CID 45268177

IUPAC4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3sc4cccc(F)c4c3C)CC2)cn1
InChIInChI=1S/C21H23FN4OS/c1-14-6-7-16(12-23-14)24-21(27)26-10-8-25(9-11-26)13-19-15(2)20-17(22)4-3-5-18(20)28-19/h3-7,12H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyHHCRNKZDRZPRGP-UHFFFAOYSA-N
MW398.51 g/mol
LogP4.40
Rot. Bonds3

About 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide

4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (PubChem CID 45268177) has the molecular formula C21H23FN4OS and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
PubChem CID45268177
Molecular FormulaC21H23FN4OS
Molecular Weight398.51 g/mol
Exact Mass398.16
IUPAC Name4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCN(Cc3sc4cccc(F)c4c3C)CC2)cn1
InChIInChI=1S/C21H23FN4OS/c1-14-6-7-16(12-23-14)24-21(27)26-10-8-25(9-11-26)13-19-15(2)20-17(22)4-3-5-18(20)28-19/h3-7,12H,8-11,13H2,1-2H3,(H,24,27)
InChIKeyHHCRNKZDRZPRGP-UHFFFAOYSA-N
XLogP4.40
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-amino-3-pyridinyl)-4-[(3-methyl-1-benzothiophen-2-yl)methyl]piperazine-1-carboxamide
CID 45267362
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-[6-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 45272503
4-[(3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-phenyl-3-pyridinyl)piperazine-1-carboxamide
CID 45268209
4-methyl-N-(6-methyl-3-pyridinyl)piperidine-1-carboxamide
CID 115742442
4-[[2,5-difluoro-3-[(6-methyl-3-pyridinyl)carbamoylamino]phenyl]methyl]piperazine-1-carboxylic acid
CID 68551238
CID 89490430
CID 89490430
4-[(3-methyl-2-pyridinyl)methyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
CID 72868148
4-fluoro-3-methyl-N-pyridin-3-yl-1-benzothiophene-2-carboxamide
CID 26817295
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 47022600
(4-benzyl-1,4-diazepan-1-yl)-(4-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55461375
N-(2,6-difluorophenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107101
1-[3-[(4-acetylpiperazin-1-yl)methyl]-2,6-difluorophenyl]-3-(6-methyl-3-pyridinyl)urea;1-[2,6-difluoro-3-(piperidin-1-ylmethyl)phenyl]-3-(6-methyl-3-pyridinyl)urea
CID 160795142

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide (CID 45268177) is 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is Cc1ccc(NC(=O)N2CCN(Cc3sc4cccc(F)c4c3C)CC2)cn1.
What is the InChIKey of 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
The InChIKey is HHCRNKZDRZPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS/c1-14-6-7-16(12-23-14)24-21(27)26-10-8-25(9-11-26)13-19-15(2)20-17(22)4-3-5-18(20)28-19/h3-7,12H,8-11,13H2,1-2H3,(H,24,27).
What are the key properties of 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide?
4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methyl-1-benzothiophen-2-yl)methyl]-N-(6-methyl-3-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 45268177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).