N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

C23H30FN3O3S — CID 86944805

IUPACN-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCN2CCN(C(=O)C3CCCC3)CC2)sc2cccc(F)c12
InChIInChI=1S/C23H30FN3O3S/c1-30-15-17-20-18(24)7-4-8-19(20)31-21(17)22(28)25-9-10-26-11-13-27(14-12-26)23(29)16-5-2-3-6-16/h4,7-8,16H,2-3,5-6,9-15H2,1H3,(H,25,28)
InChIKeyKTFLDUIIBOIHOK-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.25
Rot. Bonds7

About N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide

N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (PubChem CID 86944805) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
PubChem CID86944805
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC NameN-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
SMILESCOCc1c(C(=O)NCCN2CCN(C(=O)C3CCCC3)CC2)sc2cccc(F)c12
InChIInChI=1S/C23H30FN3O3S/c1-30-15-17-20-18(24)7-4-8-19(20)31-21(17)22(28)25-9-10-26-11-13-27(14-12-26)23(29)16-5-2-3-6-16/h4,7-8,16H,2-3,5-6,9-15H2,1H3,(H,25,28)
InChIKeyKTFLDUIIBOIHOK-UHFFFAOYSA-N
XLogP3.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-benzylpiperazin-1-yl)butyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 55933270
N'-(cyclopropanecarbonyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbohydrazide
CID 26738726
methyl 4-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]piperidine-1-carboxylate
CID 86841474
N-[2-(cyclohexylamino)-2-oxoethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 71882239
azetidin-1-yl-[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]methanone
CID 134015607
4-fluoro-3-(methoxymethyl)-N-pyrrolidin-3-yl-1-benzothiophene-2-carboxamide
CID 119450232
4-fluoro-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 56552267
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78811502
N-(2-amino-2-methylpropyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119626513
N-(3-aminobutyl)-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide
CID 119495565
N-butan-2-yl-2-[4-[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]piperazin-1-yl]acetamide
CID 55564650
[4-fluoro-3-(methoxymethyl)-1-benzothiophen-2-yl]-thiomorpholin-4-ylmethanone
CID 56813503

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide (CID 86944805) is N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is COCc1c(C(=O)NCCN2CCN(C(=O)C3CCCC3)CC2)sc2cccc(F)c12.
What is the InChIKey of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KTFLDUIIBOIHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-30-15-17-20-18(24)7-4-8-19(20)31-21(17)22(28)25-9-10-26-11-13-27(14-12-26)23(29)16-5-2-3-6-16/h4,7-8,16H,2-3,5-6,9-15H2,1H3,(H,25,28).
What are the key properties of N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide?
N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86944805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).