N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

C28H30N6O3S — CID 143094369

IUPACN-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCC(C)CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CCC1C=NC=CC1
InChIInChI=1S/C28H30N6O3S/c1-18(2)13-26(35)33(3)20-6-7-22-21(14-20)31-28(34(22)12-10-19-5-4-11-29-15-19)32-27(36)25-9-8-24(38-25)23-16-30-17-37-23/h4,6-9,11,14-19H,5,10,12-13H2,1-3H3,(H,31,32,36)
InChIKeyXUBZVRLLNKPKHF-UHFFFAOYSA-N
MW530.65 g/mol
LogP6.01
Rot. Bonds9

About N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide

N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (PubChem CID 143094369) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
PubChem CID143094369
Molecular FormulaC28H30N6O3S
Molecular Weight530.65 g/mol
Exact Mass530.21
IUPAC NameN-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide
SMILESCC(C)CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CCC1C=NC=CC1
InChIInChI=1S/C28H30N6O3S/c1-18(2)13-26(35)33(3)20-6-7-22-21(14-20)31-28(34(22)12-10-19-5-4-11-29-15-19)32-27(36)25-9-8-24(38-25)23-16-30-17-37-23/h4,6-9,11,14-19H,5,10,12-13H2,1-3H3,(H,31,32,36)
InChIKeyXUBZVRLLNKPKHF-UHFFFAOYSA-N
XLogP6.01
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The IUPAC name of N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide (CID 143094369) is N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide.
What is the SMILES notation for N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The canonical SMILES for N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is CC(C)CC(=O)N(C)c1ccc2c(c1)nc(NC(=O)c1ccc(-c3cnco3)s1)n2CCC1C=NC=CC1.
What is the InChIKey of N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
The InChIKey is XUBZVRLLNKPKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3S/c1-18(2)13-26(35)33(3)20-6-7-22-21(14-20)31-28(34(22)12-10-19-5-4-11-29-15-19)32-27(36)25-9-8-24(38-25)23-16-30-17-37-23/h4,6-9,11,14-19H,5,10,12-13H2,1-3H3,(H,31,32,36).
What are the key properties of N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide?
N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 6.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dihydropyridin-3-yl)ethyl]-5-[methyl(3-methylbutanoyl)amino]benzimidazol-2-yl]-5-(1,3-oxazol-5-yl)thiophene-2-carboxamide is sourced from PubChem (CID 143094369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).