2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide

C30H29N5O3S — CID 66965732

IUPAC2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N6CCCC6)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C30H29N5O3S/c1-17-12-22(38-16-27(36)35-10-4-5-11-35)13-18(2)28(17)29-33-23-8-6-20(14-24(23)34-29)30(37)32-21-7-9-26-25(15-21)31-19(3)39-26/h6-9,12-15H,4-5,10-11,16H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyAWNPGUSURFWEPS-UHFFFAOYSA-N
MW539.66 g/mol
LogP6.02
Rot. Bonds6

About 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide

2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide (PubChem CID 66965732) has the molecular formula C30H29N5O3S and a molecular weight of 539.66 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide
PubChem CID66965732
Molecular FormulaC30H29N5O3S
Molecular Weight539.66 g/mol
Exact Mass539.20
IUPAC Name2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide
SMILESCc1nc2cc(NC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N6CCCC6)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C30H29N5O3S/c1-17-12-22(38-16-27(36)35-10-4-5-11-35)13-18(2)28(17)29-33-23-8-6-20(14-24(23)34-29)30(37)32-21-7-9-26-25(15-21)31-19(3)39-26/h6-9,12-15H,4-5,10-11,16H2,1-3H3,(H,32,37)(H,33,34)
InChIKeyAWNPGUSURFWEPS-UHFFFAOYSA-N
XLogP6.02
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.66
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide (CID 66965732) is 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide is Cc1nc2cc(NC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N6CCCC6)cc5C)[nH]c4c3)ccc2s1.
What is the InChIKey of 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide?
The InChIKey is AWNPGUSURFWEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S/c1-17-12-22(38-16-27(36)35-10-4-5-11-35)13-18(2)28(17)29-33-23-8-6-20(14-24(23)34-29)30(37)32-21-7-9-26-25(15-21)31-19(3)39-26/h6-9,12-15H,4-5,10-11,16H2,1-3H3,(H,32,37)(H,33,34).
What are the key properties of 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide?
2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide has a molecular weight of 539.66 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-N-(2-methyl-1,3-benzothiazol-5-yl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 66965732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).