N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide

C25H30N2O3S2 — CID 19064706

IUPACN-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide
SMILESCCCCN1CCC(c2csc3ccc(NC(=O)c4ccccc4S(C)(=O)=O)cc23)CC1
InChIInChI=1S/C25H30N2O3S2/c1-3-4-13-27-14-11-18(12-15-27)22-17-31-23-10-9-19(16-21(22)23)26-25(28)20-7-5-6-8-24(20)32(2,29)30/h5-10,16-18H,3-4,11-15H2,1-2H3,(H,26,28)
InChIKeyOFEZHXKYHVEIQU-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.54
Rot. Bonds7

About N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide

N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide (PubChem CID 19064706) has the molecular formula C25H30N2O3S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide
PubChem CID19064706
Molecular FormulaC25H30N2O3S2
Molecular Weight470.66 g/mol
Exact Mass470.17
IUPAC NameN-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide
SMILESCCCCN1CCC(c2csc3ccc(NC(=O)c4ccccc4S(C)(=O)=O)cc23)CC1
InChIInChI=1S/C25H30N2O3S2/c1-3-4-13-27-14-11-18(12-15-27)22-17-31-23-10-9-19(16-21(22)23)26-25(28)20-7-5-6-8-24(20)32(2,29)30/h5-10,16-18H,3-4,11-15H2,1-2H3,(H,26,28)
InChIKeyOFEZHXKYHVEIQU-UHFFFAOYSA-N
XLogP5.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-N-[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]benzamide
CID 19064722
N-[3-(1-tert-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-propoxybenzamide
CID 19064626
N-[3-(1-butylpiperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-2-methylsulfonylbenzamide
CID 18969225
2-hexoxy-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]benzamide
CID 19064704
3-cyano-N-[3-(1-pentan-2-ylpiperidin-4-yl)-1-benzothiophen-5-yl]benzamide
CID 54375494
propyl 2-methyl-3-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-3-oxopropanoate
CID 19064588
propyl 4-[[3-[1-(2-methylpropyl)piperidin-4-yl]-1-benzothiophen-5-yl]amino]-4-oxobutanoate
CID 54476294
2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
CID 57251164
N-(4-acetamidophenyl)-2-methylsulfonylbenzamide
CID 8701377
N-(3-acetylphenyl)-2-methylsulfonylbenzamide
CID 2522636
N-[4-(cyclopropylcarbamoyl)phenyl]-2-methylsulfonylbenzamide
CID 18132726
2-methyl-N-[3-(1-pentylpiperidin-4-yl)-1-benzofuran-5-yl]propanamide
CID 19064672

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide?
The IUPAC name of N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide (CID 19064706) is N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide?
The canonical SMILES for N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide is CCCCN1CCC(c2csc3ccc(NC(=O)c4ccccc4S(C)(=O)=O)cc23)CC1.
What is the InChIKey of N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide?
The InChIKey is OFEZHXKYHVEIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S2/c1-3-4-13-27-14-11-18(12-15-27)22-17-31-23-10-9-19(16-21(22)23)26-25(28)20-7-5-6-8-24(20)32(2,29)30/h5-10,16-18H,3-4,11-15H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide?
N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide has a molecular weight of 470.66 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-butylpiperidin-4-yl)-1-benzothiophen-5-yl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 19064706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).