N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide

C17H24N2O3S — CID 119808164

IUPACN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)Nc1ccc2c(c1)S(=O)(=O)CC2)C1CCCNC1
InChIInChI=1S/C17H24N2O3S/c1-12(14-3-2-7-18-11-14)9-17(20)19-15-5-4-13-6-8-23(21,22)16(13)10-15/h4-5,10,12,14,18H,2-3,6-9,11H2,1H3,(H,19,20)
InChIKeyHKEQMQRVAYFMEA-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.98
Rot. Bonds4

About N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide (PubChem CID 119808164) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide.

Molecular Properties

Compound NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide
PubChem CID119808164
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC NameN-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide
SMILESCC(CC(=O)Nc1ccc2c(c1)S(=O)(=O)CC2)C1CCCNC1
InChIInChI=1S/C17H24N2O3S/c1-12(14-3-2-7-18-11-14)9-17(20)19-15-5-4-13-6-8-23(21,22)16(13)10-15/h4-5,10,12,14,18H,2-3,6-9,11H2,1H3,(H,19,20)
InChIKeyHKEQMQRVAYFMEA-UHFFFAOYSA-N
XLogP1.98
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-4-ylbutanamide
CID 119808174
N-(3-acetamidophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671636
N-(4-bromophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670352
N-(3-bromo-4-methylphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119704625
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-piperidin-3-ylbutanamide
CID 119709850
N-[3-(3-piperidin-3-ylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 119710473
N-(3-fluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671066
3-(3-piperidin-3-ylbutanoylamino)benzamide
CID 81049250
N-[4-(methylsulfanylmethyl)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119769541
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119798751
N-(5-acetamido-2-fluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119705041
N-(4-methoxyphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670993

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide?
The IUPAC name of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide (CID 119808164) is N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide.
What is the SMILES notation for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide?
The canonical SMILES for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide is CC(CC(=O)Nc1ccc2c(c1)S(=O)(=O)CC2)C1CCCNC1.
What is the InChIKey of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide?
The InChIKey is HKEQMQRVAYFMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-12(14-3-2-7-18-11-14)9-17(20)19-15-5-4-13-6-8-23(21,22)16(13)10-15/h4-5,10,12,14,18H,2-3,6-9,11H2,1H3,(H,19,20).
What are the key properties of N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide?
N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide has a molecular weight of 336.46 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)-3-piperidin-3-ylbutanamide is sourced from PubChem (CID 119808164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).