N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C35H48N6O2 — CID 59695210

IUPACN,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(-c4cnco4)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C35H48N6O2/c1-26(2)15-21-40(22-16-27(3)4)34(42)29-11-14-31-32(23-29)41(20-8-19-39-17-6-5-7-18-39)35(38-31)37-30-12-9-28(10-13-30)33-24-36-25-43-33/h9-14,23-27H,5-8,15-22H2,1-4H3,(H,37,38)
InChIKeyXTWZFCROQLIFJB-UHFFFAOYSA-N
MW584.81 g/mol
LogP7.85
Rot. Bonds14

About N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 59695210) has the molecular formula C35H48N6O2 and a molecular weight of 584.81 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
PubChem CID59695210
Molecular FormulaC35H48N6O2
Molecular Weight584.81 g/mol
Exact Mass584.38
IUPAC NameN,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
SMILESCC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(-c4cnco4)cc3)n(CCCN3CCCCC3)c2c1
InChIInChI=1S/C35H48N6O2/c1-26(2)15-21-40(22-16-27(3)4)34(42)29-11-14-31-32(23-29)41(20-8-19-39-17-6-5-7-18-39)35(38-31)37-30-12-9-28(10-13-30)33-24-36-25-43-33/h9-14,23-27H,5-8,15-22H2,1-4H3,(H,37,38)
InChIKeyXTWZFCROQLIFJB-UHFFFAOYSA-N
XLogP7.85
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.81
LogP ≤ 57.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The IUPAC name of N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 59695210) is N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The canonical SMILES for N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(Nc3ccc(-c4cnco4)cc3)n(CCCN3CCCCC3)c2c1.
What is the InChIKey of N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
The InChIKey is XTWZFCROQLIFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48N6O2/c1-26(2)15-21-40(22-16-27(3)4)34(42)29-11-14-31-32(23-29)41(20-8-19-39-17-6-5-7-18-39)35(38-31)37-30-12-9-28(10-13-30)33-24-36-25-43-33/h9-14,23-27H,5-8,15-22H2,1-4H3,(H,37,38).
What are the key properties of N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?
N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 584.81 g/mol, XLogP of 7.85, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(3-methylbutyl)-2-[4-(1,3-oxazol-5-yl)anilino]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 59695210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).