N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide

C23H22N4O4S — CID 126705515

IUPACN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cc2ccccc2s1
InChIInChI=1S/C23H22N4O4S/c28-10-3-8-27-18-7-6-16(26-9-11-31-14-21(26)29)13-17(18)24-23(27)25-22(30)20-12-15-4-1-2-5-19(15)32-20/h1-2,4-7,12-13,28H,3,8-11,14H2,(H,24,25,30)
InChIKeyCGLRXWPDCCNZLO-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.25
Rot. Bonds6

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

N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide (PubChem CID 126705515) has the molecular formula C23H22N4O4S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide
PubChem CID126705515
Molecular FormulaC23H22N4O4S
Molecular Weight450.52 g/mol
Exact Mass450.14
IUPAC NameN-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cc2ccccc2s1
InChIInChI=1S/C23H22N4O4S/c28-10-3-8-27-18-7-6-16(26-9-11-31-14-21(26)29)13-17(18)24-23(27)25-22(30)20-12-15-4-1-2-5-19(15)32-20/h1-2,4-7,12-13,28H,3,8-11,14H2,(H,24,25,30)
InChIKeyCGLRXWPDCCNZLO-UHFFFAOYSA-N
XLogP3.25
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]-3-(methylaminosulfanyl)benzamide
CID 156570642
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
3-cyano-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]benzamide;2-fluoro-N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide;N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-3-(1,2,4-triazol-4-yl)benzamide
CID 160836506
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-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-(3-hydroxypropyl)-5-(2-oxo-1,3-diazinan-1-yl)benzimidazol-2-yl]benzamide
CID 126688276
3-(difluoromethyl)-N-[5-(3-oxomorpholin-4-yl)-1-(thian-4-yl)benzimidazol-2-yl]benzamide
CID 156570692
N-[5-(6-cyclopropyl-2-oxo-1,3-oxazinan-3-yl)-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
CID 140899980

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide (CID 126705515) is N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1nc2cc(N3CCOCC3=O)ccc2n1CCCO)c1cc2ccccc2s1.
What is the InChIKey of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is CGLRXWPDCCNZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4S/c28-10-3-8-27-18-7-6-16(26-9-11-31-14-21(26)29)13-17(18)24-23(27)25-22(30)20-12-15-4-1-2-5-19(15)32-20/h1-2,4-7,12-13,28H,3,8-11,14H2,(H,24,25,30).
What are the key properties of N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide?
N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 450.52 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-hydroxypropyl)-5-(3-oxomorpholin-4-yl)benzimidazol-2-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 126705515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).