N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide

C21H22ClN2OS+ — CID 3677933

IUPACN-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CC[NH+](Cc2ccccc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN2OS/c22-19-17-8-4-5-9-18(17)26-20(19)21(25)23-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,25)/p+1
InChIKeyPVRUCJGLKWLKFV-UHFFFAOYSA-O
MW385.94 g/mol
LogP3.53
Rot. Bonds4

About N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide

N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide (PubChem CID 3677933) has the molecular formula C21H22ClN2OS+ and a molecular weight of 385.94 g/mol. Its IUPAC name is N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
PubChem CID3677933
Molecular FormulaC21H22ClN2OS+
Molecular Weight385.94 g/mol
Exact Mass385.11
IUPAC NameN-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide
SMILESO=C(NC1CC[NH+](Cc2ccccc2)CC1)c1sc2ccccc2c1Cl
InChIInChI=1S/C21H21ClN2OS/c22-19-17-8-4-5-9-18(17)26-20(19)21(25)23-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,25)/p+1
InChIKeyPVRUCJGLKWLKFV-UHFFFAOYSA-O
XLogP3.53
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.94
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 7047579
3-chloro-N-(2-pyrrolidin-1-ium-1-ylethyl)-1-benzothiophene-2-carboxamide chloride
CID 18527249
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-[(3S)-2-oxothiolan-3-yl]-1-benzothiophene-2-carboxamide
CID 889632
cis-(1R,3S)-3-[[2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120678938
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
3-chloro-N-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-1-benzothiophene-2-carboxamide
CID 111661150
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 7170519

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide (CID 3677933) is N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide is O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1sc2ccccc2c1Cl.
What is the InChIKey of N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide?
The InChIKey is PVRUCJGLKWLKFV-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21ClN2OS/c22-19-17-8-4-5-9-18(17)26-20(19)21(25)23-16-10-12-24(13-11-16)14-15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H,23,25)/p+1.
What are the key properties of N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide?
N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide has a molecular weight of 385.94 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-1-ium-4-yl)-3-chloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3677933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).