N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide

C25H32FN5O3S — CID 172579263

IUPACN-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CCN(CCN1CCC(F)CC1)C(=O)c1cc2c(OC)ccc(-c3ccnn3C)c2s1
InChIInChI=1S/C25H32FN5O3S/c1-27-23(32)9-13-31(15-14-30-11-7-17(26)8-12-30)25(33)22-16-19-21(34-3)5-4-18(24(19)35-22)20-6-10-28-29(20)2/h4-6,10,16-17H,7-9,11-15H2,1-3H3,(H,27,32)
InChIKeyQZICRKFKVFMVPY-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.32
Rot. Bonds9

About N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide

N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide (PubChem CID 172579263) has the molecular formula C25H32FN5O3S and a molecular weight of 501.63 g/mol. Its IUPAC name is N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
PubChem CID172579263
Molecular FormulaC25H32FN5O3S
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC NameN-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide
SMILESCNC(=O)CCN(CCN1CCC(F)CC1)C(=O)c1cc2c(OC)ccc(-c3ccnn3C)c2s1
InChIInChI=1S/C25H32FN5O3S/c1-27-23(32)9-13-31(15-14-30-11-7-17(26)8-12-30)25(33)22-16-19-21(34-3)5-4-18(24(19)35-22)20-6-10-28-29(20)2/h4-6,10,16-17H,7-9,11-15H2,1-3H3,(H,27,32)
InChIKeyQZICRKFKVFMVPY-UHFFFAOYSA-N
XLogP3.32
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-amino-3-oxopropyl)-5-(1-benzothiophen-5-yl)-1-benzyl-N-[(4-propan-2-yloxyphenyl)methyl]pyrazole-4-carboxamide
CID 121231484
5-(1-(2-(4-methoxybenzylamino)ethyl)-1H-pyrazol-3-yl)-N-hydroxythiophene-2-carboxamide
CID 44418169
N-(2-(3-(thiophen-2-yl)-1H-pyrazol-1-yl)ethyl)-4-(trifluoromethoxy)benzamide
CID 71808156
5-methoxy-2-methyl-N-[[5-[4-(trifluoromethoxy)phenyl]-2-thienyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 155537190
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-3-methylthiophene-2-carboxamide
CID 91892678
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}thiophene-3-carboxamide
CID 91892680
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-3-YL)acetamide
CID 91892688
N-{2-[2-(4-Methoxyphenyl)-4-oxo-4H,5H-pyrazolo[1,5-A]pyrazin-5-YL]ethyl}-2-(thiophen-2-YL)acetamide
CID 91892699
N-Cycloheptyl-5-[(4-methoxyphenyl)methyl]-6-methyl-4-oxo-2-(thiophen-2-YL)-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272549
N-Cyclohexyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-[(thiophen-2-YL)methyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272661
2-(4-Methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272724
N-Benzyl-2-(4-methoxyphenyl)-6-methyl-4-oxo-5-[2-(thiophen-2-YL)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-A]pyrazine-6-carboxamide
CID 46272731

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide (CID 172579263) is N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide is CNC(=O)CCN(CCN1CCC(F)CC1)C(=O)c1cc2c(OC)ccc(-c3ccnn3C)c2s1.
What is the InChIKey of N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is QZICRKFKVFMVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN5O3S/c1-27-23(32)9-13-31(15-14-30-11-7-17(26)8-12-30)25(33)22-16-19-21(34-3)5-4-18(24(19)35-22)20-6-10-28-29(20)2/h4-6,10,16-17H,7-9,11-15H2,1-3H3,(H,27,32).
What are the key properties of N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide?
N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluoropiperidin-1-yl)ethyl]-4-methoxy-N-[3-(methylamino)-3-oxopropyl]-7-(2-methylpyrazol-3-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 172579263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).