2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

C25H25Cl3N10O2 — CID 121399328

IUPAC2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCOc1cc2nc(C(CNC(=O)c3ccc(-n4cnc(C)n4)c(Cl)c3Cl)n3cc(CN(C)C)nn3)[nH]c2cc1Cl
InChIInChI=1S/C25H25Cl3N10O2/c1-13-30-12-38(34-13)19-6-5-15(22(27)23(19)28)25(39)29-9-20(37-11-14(33-35-37)10-36(2)3)24-31-17-7-16(26)21(40-4)8-18(17)32-24/h5-8,11-12,20H,9-10H2,1-4H3,(H,29,39)(H,31,32)
InChIKeyVPSSTPVBBNDSPB-UHFFFAOYSA-N
MW603.90 g/mol
LogP4.09
Rot. Bonds9

About 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide

2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (PubChem CID 121399328) has the molecular formula C25H25Cl3N10O2 and a molecular weight of 603.90 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
PubChem CID121399328
Molecular FormulaC25H25Cl3N10O2
Molecular Weight603.90 g/mol
Exact Mass602.12
IUPAC Name2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide
SMILESCOc1cc2nc(C(CNC(=O)c3ccc(-n4cnc(C)n4)c(Cl)c3Cl)n3cc(CN(C)C)nn3)[nH]c2cc1Cl
InChIInChI=1S/C25H25Cl3N10O2/c1-13-30-12-38(34-13)19-6-5-15(22(27)23(19)28)25(39)29-9-20(37-11-14(33-35-37)10-36(2)3)24-31-17-7-16(26)21(40-4)8-18(17)32-24/h5-8,11-12,20H,9-10H2,1-4H3,(H,29,39)(H,31,32)
InChIKeyVPSSTPVBBNDSPB-UHFFFAOYSA-N
XLogP4.09
TPSA131.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.90
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide (CID 121399328) is 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is COc1cc2nc(C(CNC(=O)c3ccc(-n4cnc(C)n4)c(Cl)c3Cl)n3cc(CN(C)C)nn3)[nH]c2cc1Cl.
What is the InChIKey of 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
The InChIKey is VPSSTPVBBNDSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N10O2/c1-13-30-12-38(34-13)19-6-5-15(22(27)23(19)28)25(39)29-9-20(37-11-14(33-35-37)10-36(2)3)24-31-17-7-16(26)21(40-4)8-18(17)32-24/h5-8,11-12,20H,9-10H2,1-4H3,(H,29,39)(H,31,32).
What are the key properties of 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide?
2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide has a molecular weight of 603.90 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(6-chloro-5-methoxy-1H-benzimidazol-2-yl)-2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-4-(3-methyl-1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 121399328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).