N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide

C28H32ClN5O4 — CID 123320680

IUPACN-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(N(C)C(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-4-24(35)33-13-6-5-7-20(16-33)34-26-22(8-9-23(25(26)29)38-21-11-14-37-17-21)31-28(34)32(3)27(36)19-10-12-30-18(2)15-19/h4,8-10,12,15,20-21H,1,5-7,11,13-14,16-17H2,2-3H3
InChIKeyJCUYDYZAWPMWAB-UHFFFAOYSA-N
MW538.05 g/mol
LogP4.58
Rot. Bonds6

About N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide

N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide (PubChem CID 123320680) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide.

Molecular Properties

Compound NameN-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide
PubChem CID123320680
Molecular FormulaC28H32ClN5O4
Molecular Weight538.05 g/mol
Exact Mass537.21
IUPAC NameN-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(N(C)C(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1
InChIInChI=1S/C28H32ClN5O4/c1-4-24(35)33-13-6-5-7-20(16-33)34-26-22(8-9-23(25(26)29)38-21-11-14-37-17-21)31-28(34)32(3)27(36)19-10-12-30-18(2)15-19/h4,8-10,12,15,20-21H,1,5-7,11,13-14,16-17H2,2-3H3
InChIKeyJCUYDYZAWPMWAB-UHFFFAOYSA-N
XLogP4.58
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.05
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide?
The IUPAC name of N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide (CID 123320680) is N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide.
What is the SMILES notation for N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide?
The canonical SMILES for N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(N(C)C(=O)c3ccnc(C)c3)nc3ccc(OC4CCOC4)c(Cl)c32)C1.
What is the InChIKey of N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide?
The InChIKey is JCUYDYZAWPMWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-4-24(35)33-13-6-5-7-20(16-33)34-26-22(8-9-23(25(26)29)38-21-11-14-37-17-21)31-28(34)32(3)27(36)19-10-12-30-18(2)15-19/h4,8-10,12,15,20-21H,1,5-7,11,13-14,16-17H2,2-3H3.
What are the key properties of N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide?
N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide has a molecular weight of 538.05 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-6-(oxolan-3-yloxy)-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-N,2-dimethylpyridine-4-carboxamide is sourced from PubChem (CID 123320680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).