N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide

C22H25N5O4S — CID 156570642

IUPACN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide
SMILESCNSc1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1
InChIInChI=1S/C22H25N5O4S/c1-23-32-17-5-2-4-15(12-17)21(30)25-22-24-18-13-16(26-9-11-31-14-20(26)29)6-7-19(18)27(22)8-3-10-28/h2,4-7,12-13,23,28H,3,8-11,14H2,1H3,(H,24,25,30)
InChIKeyCDVWMULHVMSBHA-UHFFFAOYSA-N
MW455.54 g/mol
LogP2.26
Rot. Bonds8

About N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide

N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide (PubChem CID 156570642) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide.

Molecular Properties

Compound NameN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide
PubChem CID156570642
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC NameN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide
SMILESCNSc1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1
InChIInChI=1S/C22H25N5O4S/c1-23-32-17-5-2-4-15(12-17)21(30)25-22-24-18-13-16(26-9-11-31-14-20(26)29)6-7-19(18)27(22)8-3-10-28/h2,4-7,12-13,23,28H,3,8-11,14H2,1H3,(H,24,25,30)
InChIKeyCDVWMULHVMSBHA-UHFFFAOYSA-N
XLogP2.26
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide 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-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]pyridine-3-carboxamide
CID 126688463
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide
CID 126705515
N-[5-(3-oxomorpholin-4-yl)-1-propylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 156570667
N-[6-fluoro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688291
N-[6-chloro-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(difluoromethyl)benzamide
CID 126688582
N-[6-cyano-1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688485
N-[5-(5,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 126688464
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide
CID 126688276
3-(difluoromethyl)-N-[1-(4-methylsulfanylbutyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;6-(difluoromethyl)-N-[1-(3-methylsulfanylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]pyridine-2-carboxamide;3-(difluoromethyl)-N-[1-(3-methylsulfinylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;3-(difluoromethyl)-N-[1-(3-methylsulfonylpropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 158779959
N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 140899980
3-(difluoromethyl)-N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-oxazinan-3-yl)benzimidazol-2-yl]benzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-methylsulfonylbenzamide;N-[1-(4-hydroxycyclohexyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 159708026
3-(difluoromethyl)-N-[1-[1-(2-hydroxyethyl)cyclohexyl]-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide
CID 126688629

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide (CID 156570642) is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide is CNSc1cccc(C(=O)Nc2nc3cc(N4CCOCC4=O)ccc3n2CCCO)c1.
What is the InChIKey of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide?
The InChIKey is CDVWMULHVMSBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-23-32-17-5-2-4-15(12-17)21(30)25-22-24-18-13-16(26-9-11-31-14-20(26)29)6-7-19(18)27(22)8-3-10-28/h2,4-7,12-13,23,28H,3,8-11,14H2,1H3,(H,24,25,30).
What are the key properties of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide?
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide has a molecular weight of 455.54 g/mol, XLogP of 2.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(methylaminosulfanyl)benzamide is sourced from PubChem (CID 156570642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).