4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide

C20H23ClN6O — CID 73081832

IUPAC4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCc1cc2nc(NC(=O)N3CCN(c4ncccc4Cl)CC3C)[nH]c2cc1C
InChIInChI=1S/C20H23ClN6O/c1-12-9-16-17(10-13(12)2)24-19(23-16)25-20(28)27-8-7-26(11-14(27)3)18-15(21)5-4-6-22-18/h4-6,9-10,14H,7-8,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyPRTXATCZHFWKPL-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.97
Rot. Bonds2

About 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide

4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide (PubChem CID 73081832) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide
PubChem CID73081832
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide
SMILESCc1cc2nc(NC(=O)N3CCN(c4ncccc4Cl)CC3C)[nH]c2cc1C
InChIInChI=1S/C20H23ClN6O/c1-12-9-16-17(10-13(12)2)24-19(23-16)25-20(28)27-8-7-26(11-14(27)3)18-15(21)5-4-6-22-18/h4-6,9-10,14H,7-8,11H2,1-3H3,(H2,23,24,25,28)
InChIKeyPRTXATCZHFWKPL-UHFFFAOYSA-N
XLogP3.97
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide (CID 73081832) is 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide is Cc1cc2nc(NC(=O)N3CCN(c4ncccc4Cl)CC3C)[nH]c2cc1C.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide?
The InChIKey is PRTXATCZHFWKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-12-9-16-17(10-13(12)2)24-19(23-16)25-20(28)27-8-7-26(11-14(27)3)18-15(21)5-4-6-22-18/h4-6,9-10,14H,7-8,11H2,1-3H3,(H2,23,24,25,28).
What are the key properties of 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide?
4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide has a molecular weight of 398.90 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-N-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 73081832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).