N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide

C15H16ClN5O — CID 164640662

IUPACN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide
SMILESC[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)c1cn(C)cn1
InChIInChI=1S/C15H16ClN5O/c1-9(21(3)15(22)13-7-20(2)8-17-13)14-18-11-5-4-10(16)6-12(11)19-14/h4-9H,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyLAGKJHCZVZWFOJ-VIFPVBQESA-N
MW317.78 g/mol
LogP2.78
Rot. Bonds3

About N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide (PubChem CID 164640662) has the molecular formula C15H16ClN5O and a molecular weight of 317.78 g/mol. Its IUPAC name is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide
PubChem CID164640662
Molecular FormulaC15H16ClN5O
Molecular Weight317.78 g/mol
Exact Mass317.10
IUPAC NameN-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide
SMILESC[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)c1cn(C)cn1
InChIInChI=1S/C15H16ClN5O/c1-9(21(3)15(22)13-7-20(2)8-17-13)14-18-11-5-4-10(16)6-12(11)19-14/h4-9H,1-3H3,(H,18,19)/t9-/m0/s1
InChIKeyLAGKJHCZVZWFOJ-VIFPVBQESA-N
XLogP2.78
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide (CID 164640662) is N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide is C[C@@H](c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)c1cn(C)cn1.
What is the InChIKey of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
The InChIKey is LAGKJHCZVZWFOJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H16ClN5O/c1-9(21(3)15(22)13-7-20(2)8-17-13)14-18-11-5-4-10(16)6-12(11)19-14/h4-9H,1-3H3,(H,18,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide?
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide is sourced from PubChem (CID 164640662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).