N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide

C18H22N2O3S2 — CID 91624557

IUPACN-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S2/c21-18(17-11-14-3-1-2-4-16(14)24-17)19-12-13-7-9-20(10-8-13)25(22,23)15-5-6-15/h1-4,11,13,15H,5-10,12H2,(H,19,21)
InChIKeyCFRMYIBLEJRTSH-UHFFFAOYSA-N
MW378.52 g/mol
LogP2.84
Rot. Bonds5

About N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide

N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 91624557) has the molecular formula C18H22N2O3S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID91624557
Molecular FormulaC18H22N2O3S2
Molecular Weight378.52 g/mol
Exact Mass378.11
IUPAC NameN-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cc2ccccc2s1
InChIInChI=1S/C18H22N2O3S2/c21-18(17-11-14-3-1-2-4-16(14)24-17)19-12-13-7-9-20(10-8-13)25(22,23)15-5-6-15/h1-4,11,13,15H,5-10,12H2,(H,19,21)
InChIKeyCFRMYIBLEJRTSH-UHFFFAOYSA-N
XLogP2.84
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-chlorocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106126739
N-[(3-hydroxycyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 103280071
N-[(3-bromocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106128324
1-benzothiophen-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63251070
5-fluoro-N-[[(3S)-1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 97012170
[(3S)-1-(1-benzothiophene-2-carbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 125154744
(3R)-3-[[(5-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 140510054
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 122161792
2-[1-benzothiophene-2-carbonyl-(1-methylsulfonylpiperidin-4-yl)amino]acetic acid
CID 154753828
N-(1-benzothiophene-2-carbonyl)piperidine-1-carboxamide
CID 2843226
3-[[(6-chloro-1-benzothiophene-2-carbonyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 69106564

Frequently Asked Questions

What is the IUPAC name of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide (CID 91624557) is N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide is O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CFRMYIBLEJRTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S2/c21-18(17-11-14-3-1-2-4-16(14)24-17)19-12-13-7-9-20(10-8-13)25(22,23)15-5-6-15/h1-4,11,13,15H,5-10,12H2,(H,19,21).
What are the key properties of N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide?
N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-cyclopropylsulfonylpiperidin-4-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 91624557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).