N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide

C28H36FN5O2S — CID 154471189

IUPACN-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCCCN3CCSCC3)c2F)c(C)c1
InChIInChI=1S/C28H36FN5O2S/c1-19-5-8-23(20(2)15-19)31-26-22(28(35)32-36-17-21-6-7-21)16-24-27(25(26)29)30-18-34(24)10-4-3-9-33-11-13-37-14-12-33/h5,8,15-16,18,21,31H,3-4,6-7,9-14,17H2,1-2H3,(H,32,35)
InChIKeyNOAKFASURUCEIC-UHFFFAOYSA-N
MW525.69 g/mol
LogP5.44
Rot. Bonds11

About N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide

N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide (PubChem CID 154471189) has the molecular formula C28H36FN5O2S and a molecular weight of 525.69 g/mol. Its IUPAC name is N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
PubChem CID154471189
Molecular FormulaC28H36FN5O2S
Molecular Weight525.69 g/mol
Exact Mass525.26
IUPAC NameN-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide
SMILESCc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCCCN3CCSCC3)c2F)c(C)c1
InChIInChI=1S/C28H36FN5O2S/c1-19-5-8-23(20(2)15-19)31-26-22(28(35)32-36-17-21-6-7-21)16-24-27(25(26)29)30-18-34(24)10-4-3-9-33-11-13-37-14-12-33/h5,8,15-16,18,21,31H,3-4,6-7,9-14,17H2,1-2H3,(H,32,35)
InChIKeyNOAKFASURUCEIC-UHFFFAOYSA-N
XLogP5.44
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-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-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-piperidin-1-ylbutyl)benzimidazole-5-carboxamide
CID 89127377
6-(2-chloro-4-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazole-5-carboxamide
CID 89127398
N-(cyclopropylmethoxy)-7-fluoro-3-(3-hydroxypropyl)-6-(4-iodo-2-methylanilino)benzimidazole-5-carboxamide
CID 58781123
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-pent-4-enylbenzimidazole-5-carboxamide
CID 58890614
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-3-[4-(2,3-dihydro-1,4-oxazin-4-yl)butyl]-7-fluorobenzimidazole-5-carboxamide
CID 130240606
6-(4-bromo-2-methylanilino)-3-(2-cyanoethyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 87688562
6-(4-chloro-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130240603
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[4-(3-methylmorpholin-4-yl)butyl]benzimidazole-5-carboxamide
CID 130241045
methyl 2-[6-(cyclopropylmethoxycarbamoyl)-4-fluoro-5-(4-iodo-2-methylanilino)benzimidazol-1-yl]acetate
CID 11478420
6-(4-bromo-2-chloroanilino)-3-(3-chloropropyl)-N-(cyclopropylmethoxy)-7-fluorobenzimidazole-5-carboxamide
CID 11398438
6-(4-bromo-2-chloroanilino)-N-(cyclopropylmethoxy)-7-fluoro-3-[3-(4-pyridin-4-ylpiperazin-1-yl)propyl]benzimidazole-5-carboxamide
CID 11204563
6-(4-bromo-2-methylanilino)-N-(cyclopropylmethoxy)-7-fluoro-N-methyl-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
CID 130240953

Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide?
The IUPAC name of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide (CID 154471189) is N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide is Cc1ccc(Nc2c(C(=O)NOCC3CC3)cc3c(ncn3CCCCN3CCSCC3)c2F)c(C)c1.
What is the InChIKey of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide?
The InChIKey is NOAKFASURUCEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN5O2S/c1-19-5-8-23(20(2)15-19)31-26-22(28(35)32-36-17-21-6-7-21)16-24-27(25(26)29)30-18-34(24)10-4-3-9-33-11-13-37-14-12-33/h5,8,15-16,18,21,31H,3-4,6-7,9-14,17H2,1-2H3,(H,32,35).
What are the key properties of N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide?
N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide has a molecular weight of 525.69 g/mol, XLogP of 5.44, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethoxy)-6-(2,4-dimethylanilino)-7-fluoro-3-(4-thiomorpholin-4-ylbutyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 154471189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).