N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide

C22H33N3O2S — CID 139937755

IUPACN-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)NCCCCNCCNC3CCCCC3)cc2c1
InChIInChI=1S/C22H33N3O2S/c1-27-19-9-10-20-17(15-19)16-21(28-20)22(26)25-12-6-5-11-23-13-14-24-18-7-3-2-4-8-18/h9-10,15-16,18,23-24H,2-8,11-14H2,1H3,(H,25,26)
InChIKeyGIBSCZSMEWEDSH-UHFFFAOYSA-N
MW403.59 g/mol
LogP3.93
Rot. Bonds11

About N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide

N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide (PubChem CID 139937755) has the molecular formula C22H33N3O2S and a molecular weight of 403.59 g/mol. Its IUPAC name is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide
PubChem CID139937755
Molecular FormulaC22H33N3O2S
Molecular Weight403.59 g/mol
Exact Mass403.23
IUPAC NameN-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide
SMILESCOc1ccc2sc(C(=O)NCCCCNCCNC3CCCCC3)cc2c1
InChIInChI=1S/C22H33N3O2S/c1-27-19-9-10-20-17(15-19)16-21(28-20)22(26)25-12-6-5-11-23-13-14-24-18-7-3-2-4-8-18/h9-10,15-16,18,23-24H,2-8,11-14H2,1H3,(H,25,26)
InChIKeyGIBSCZSMEWEDSH-UHFFFAOYSA-N
XLogP3.93
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-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-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 19008852
N-[2-(cyclohexylamino)ethyl]-3,5-dimethoxy-1-benzothiophene-2-carboxamide
CID 19008807
1-N,4-N-bis[4-[2-(cyclohexylamino)ethylamino]butyl]benzene-1,4-dicarboxamide;dihydrochloride
CID 512375
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-4-methoxybenzenesulfonamide
CID 139937566
N-[4-[2-(cyclohexylamino)ethylamino]butyl]quinoxaline-2-carboxamide;dihydrochloride
CID 139937467
N'-cyclohexyl-N-[(4-methoxyphenyl)methyl]ethane-1,2-diamine
CID 54810069
N-[2-(cycloheptylamino)ethyl]-2-(3-methoxyphenyl)acetamide
CID 119619150
4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
CID 115306468
N-[3-(cyclopropylamino)propyl]-2,4-dimethoxybenzamide
CID 43596570
N-[2-(cycloheptylamino)ethyl]-4-(3-methoxypropoxy)benzamide
CID 119620313
5-amino-N-(2-cyclopentylethyl)-1-benzothiophene-2-carboxamide
CID 61102153
N-(4-hydroxycyclohexyl)-6-methoxy-1-benzothiophene-2-carboxamide
CID 171781598

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide (CID 139937755) is N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide is COc1ccc2sc(C(=O)NCCCCNCCNC3CCCCC3)cc2c1.
What is the InChIKey of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide?
The InChIKey is GIBSCZSMEWEDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2S/c1-27-19-9-10-20-17(15-19)16-21(28-20)22(26)25-12-6-5-11-23-13-14-24-18-7-3-2-4-8-18/h9-10,15-16,18,23-24H,2-8,11-14H2,1H3,(H,25,26).
What are the key properties of N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide?
N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide has a molecular weight of 403.59 g/mol, XLogP of 3.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(cyclohexylamino)ethylamino]butyl]-5-methoxy-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 139937755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).