3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C30H32ClN3OS — CID 101479968

IUPAC3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H32ClN3OS/c1-2-17-33-24-11-13-25(14-12-24)34(30(35)29-28(31)26-5-3-4-6-27(26)36-29)20-21-7-9-22(10-8-21)23-15-18-32-19-16-23/h3-10,15-16,18-19,24-25,33H,2,11-14,17,20H2,1H3
InChIKeyCQZXTXRVFAOJPM-UHFFFAOYSA-N
MW518.13 g/mol
LogP7.57
Rot. Bonds8

About 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 101479968) has the molecular formula C30H32ClN3OS and a molecular weight of 518.13 g/mol. Its IUPAC name is 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID101479968
Molecular FormulaC30H32ClN3OS
Molecular Weight518.13 g/mol
Exact Mass517.20
IUPAC Name3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H32ClN3OS/c1-2-17-33-24-11-13-25(14-12-24)34(30(35)29-28(31)26-5-3-4-6-27(26)36-29)20-21-7-9-22(10-8-21)23-15-18-32-19-16-23/h3-10,15-16,18-19,24-25,33H,2,11-14,17,20H2,1H3
InChIKeyCQZXTXRVFAOJPM-UHFFFAOYSA-N
XLogP7.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.13
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-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

3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 44631885
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 101479965
6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332188
3-chloro-N-[4-(hexanoylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73332791
3-chloro-N-[4-[(4-chlorobenzoyl)amino]cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 73330721
3-chloro-N-[(3-iodo-4-methoxyphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 67585507
3-chloro-N-[[2-methoxy-5-(2-methyl-4-pyridinyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 24815576
3-chloro-N-[[3-(furan-3-yl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 142391886
3-chloro-N-[4-(methylamino)cyclohexyl]-N-[[3-(1,2,4-triazin-5-yl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 142391879
3-chloro-N-[(2-fluoro-5-phenylphenyl)methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 158761458
3-chloro-N-[[2-ethoxy-5-[6-(methylamino)-3-pyridinyl]phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683603
3-chloro-N-[[2-ethoxy-5-(4-isocyanophenyl)phenyl]methyl]-N-[4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
CID 59683563

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 101479968) is 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CCCNC1CCC(N(Cc2ccc(-c3ccncc3)cc2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CQZXTXRVFAOJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3OS/c1-2-17-33-24-11-13-25(14-12-24)34(30(35)29-28(31)26-5-3-4-6-27(26)36-29)20-21-7-9-22(10-8-21)23-15-18-32-19-16-23/h3-10,15-16,18-19,24-25,33H,2,11-14,17,20H2,1H3.
What are the key properties of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 518.13 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 101479968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).