bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane

C41H36Cl2N14O2S2 — CID 160843462

IUPACbis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane
SMILESC.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)n2nnc3ccccc32)n1.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)n2nnc3ccccc32)n1
InChIInChI=1S/2C20H16ClN7OS.CH4/c2*1-12-23-15-7-6-13(21)8-18(15)27(12)10-14-11-30-19(24-14)9-22-20(29)28-17-5-3-2-4-16(17)25-26-28;/h2*2-8,11H,9-10H2,1H3,(H,22,29);1H4
InChIKeySIIIAOCVBNANRO-UHFFFAOYSA-N
MW891.87 g/mol
LogP8.65
Rot. Bonds8

About bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane

bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane (PubChem CID 160843462) has the molecular formula C41H36Cl2N14O2S2 and a molecular weight of 891.87 g/mol. Its IUPAC name is bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane.

Molecular Properties

Compound Namebis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane
PubChem CID160843462
Molecular FormulaC41H36Cl2N14O2S2
Molecular Weight891.87 g/mol
Exact Mass890.20
IUPAC Namebis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane
SMILESC.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)n2nnc3ccccc32)n1.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)n2nnc3ccccc32)n1
InChIInChI=1S/2C20H16ClN7OS.CH4/c2*1-12-23-15-7-6-13(21)8-18(15)27(12)10-14-11-30-19(24-14)9-22-20(29)28-17-5-3-2-4-16(17)25-26-28;/h2*2-8,11H,9-10H2,1H3,(H,22,29);1H4
InChIKeySIIIAOCVBNANRO-UHFFFAOYSA-N
XLogP8.65
TPSA181.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.87
LogP ≤ 58.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane?
The IUPAC name of bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane (CID 160843462) is bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane.
What is the SMILES notation for bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane?
The canonical SMILES for bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane is C.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)n2nnc3ccccc32)n1.Cc1nc2ccc(Cl)cc2n1Cc1csc(CNC(=O)n2nnc3ccccc32)n1.
What is the InChIKey of bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane?
The InChIKey is SIIIAOCVBNANRO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H16ClN7OS.CH4/c2*1-12-23-15-7-6-13(21)8-18(15)27(12)10-14-11-30-19(24-14)9-22-20(29)28-17-5-3-2-4-16(17)25-26-28;/h2*2-8,11H,9-10H2,1H3,(H,22,29);1H4.
What are the key properties of bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane?
bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane has a molecular weight of 891.87 g/mol, XLogP of 8.65, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-[[4-[(6-chloro-2-methylbenzimidazol-1-yl)methyl]-1,3-thiazol-2-yl]methyl]benzotriazole-1-carboxamide);methane is sourced from PubChem (CID 160843462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).