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

C31H30N4O3S — CID 58156314

IUPAC1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N6CCCC6)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C31H30N4O3S/c1-18-12-23(38-17-29(37)35-10-4-5-11-35)13-19(2)30(18)31-33-24-8-7-22(16-25(24)34-31)27(36)15-21-6-9-28-26(14-21)32-20(3)39-28/h6-9,12-14,16H,4-5,10-11,15,17H2,1-3H3,(H,33,34)
InChIKeyBRLXKSLNNYDZFC-UHFFFAOYSA-N
MW538.67 g/mol
LogP6.19
Rot. Bonds7

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

1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone (PubChem CID 58156314) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone
PubChem CID58156314
Molecular FormulaC31H30N4O3S
Molecular Weight538.67 g/mol
Exact Mass538.20
IUPAC Name1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone
SMILESCc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N6CCCC6)cc5C)[nH]c4c3)ccc2s1
InChIInChI=1S/C31H30N4O3S/c1-18-12-23(38-17-29(37)35-10-4-5-11-35)13-19(2)30(18)31-33-24-8-7-22(16-25(24)34-31)27(36)15-21-6-9-28-26(14-21)32-20(3)39-28/h6-9,12-14,16H,4-5,10-11,15,17H2,1-3H3,(H,33,34)
InChIKeyBRLXKSLNNYDZFC-UHFFFAOYSA-N
XLogP6.19
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(((tetrahydrofuran-2-yl)methyl)carbamoyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 86345466
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(pyrrolidine-1-carbonyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795611
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-((2-methoxyethyl)carbamoyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795612
2-(4-phenoxyphenyl)-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 71719451
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(dimethylcarbamoyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795509
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(morpholine-4-carbonyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795593
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(4-((tetrahydrofuran-2-yl)methyl)piperazine-1-carbonyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795598
N-(5-Benzoyl-1H-1,3-benzodiazol-2-yl)-2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxamide
CID 117795627
2-(2,3-Dihydrobenzofuran-5-yl)-N-(5-(4-ethylpiperazine-1-carbonyl)-1H-benzo[d]imidazol-2-yl)thiazole-4-carboxamide
CID 117795800
2-(2,3-Dihydro-1-benzofuran-5-yl)-N-[5-(thiophene-2-carbonyl)-1H-1,3-benzodiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 121333746
2-[[4-(1-adamantyl)phenoxy]methyl]-N-(thiophen-2-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 71463217
[3,5-dimethyl-4-[6-[2-(2-methyl-1,3-benzothiazol-5-yl)acetyl]-1H-benzimidazol-2-yl]phenyl] trifluoromethanesulfonate
CID 58156217

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
The IUPAC name of 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone (CID 58156314) is 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone.
What is the SMILES notation for 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
The canonical SMILES for 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone is Cc1nc2cc(CC(=O)c3ccc4nc(-c5c(C)cc(OCC(=O)N6CCCC6)cc5C)[nH]c4c3)ccc2s1.
What is the InChIKey of 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
The InChIKey is BRLXKSLNNYDZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-18-12-23(38-17-29(37)35-10-4-5-11-35)13-19(2)30(18)31-33-24-8-7-22(16-25(24)34-31)27(36)15-21-6-9-28-26(14-21)32-20(3)39-28/h6-9,12-14,16H,4-5,10-11,15,17H2,1-3H3,(H,33,34).
What are the key properties of 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone?
1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone has a molecular weight of 538.67 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dimethyl-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]-3H-benzimidazol-5-yl]-2-(2-methyl-1,3-benzothiazol-5-yl)ethanone is sourced from PubChem (CID 58156314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).