N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

C22H22ClN3OS — CID 5058858

IUPACN-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=C3CCN(Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C22H22ClN3OS/c1-15-7-8-18-19(13-15)28-21(20(18)23)22(27)25-24-17-9-11-26(12-10-17)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,27)
InChIKeyYHXWPQYCFLXUSO-UHFFFAOYSA-N
MW411.96 g/mol
LogP5.24
Rot. Bonds4

About N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide

N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 5058858) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID5058858
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC NameN-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=C3CCN(Cc4ccccc4)CC3)sc2c1
InChIInChI=1S/C22H22ClN3OS/c1-15-7-8-18-19(13-15)28-21(20(18)23)22(27)25-24-17-9-11-26(12-10-17)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,27)
InChIKeyYHXWPQYCFLXUSO-UHFFFAOYSA-N
XLogP5.24
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3555097
3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 5095032
N-[(1-benzylpiperidin-4-ylidene)amino]-2,4-dimethylbenzamide
CID 167799834
N-[(1-benzylpiperidin-4-ylidene)amino]benzamide
CID 746769
N-[(1-benzylpiperidin-4-ylidene)amino]-3,4,5-triethoxybenzamide
CID 4244582
N-[(1-benzylpiperidin-4-ylidene)amino]-2,5-dimethylfuran-3-carboxamide
CID 8518796
N-[(1-benzylpiperidin-4-ylidene)amino]-2,4-dichlorobenzamide
CID 1219274
N-[(1-benzylpiperidin-4-ylidene)amino]thiophene-2-carboxamide
CID 3516684
3-chloro-6-methyl-N-piperidin-1-yl-1-benzothiophene-2-carboxamide
CID 17373888
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (CID 5058858) is N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NN=C3CCN(Cc4ccccc4)CC3)sc2c1.
What is the InChIKey of N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is YHXWPQYCFLXUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-15-7-8-18-19(13-15)28-21(20(18)23)22(27)25-24-17-9-11-26(12-10-17)14-16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,27).
What are the key properties of N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 411.96 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5058858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).