1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one

C25H25N7O2S — CID 71678123

IUPAC1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
SMILESCc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2c1
InChIInChI=1S/C25H25N7O2S/c1-16-7-8-17-18(13-16)28-23(27-17)22-24(35-15-26-22)31-11-9-30(10-12-31)21(33)14-32-20-6-4-3-5-19(20)29(2)25(32)34/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyJWULMZFPLLBNIC-UHFFFAOYSA-N
MW487.59 g/mol
LogP3.00
Rot. Bonds4

About 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one

1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one (PubChem CID 71678123) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one.

Molecular Properties

Compound Name1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
PubChem CID71678123
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one
SMILESCc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2c1
InChIInChI=1S/C25H25N7O2S/c1-16-7-8-17-18(13-16)28-23(27-17)22-24(35-15-26-22)31-11-9-30(10-12-31)21(33)14-32-20-6-4-3-5-19(20)29(2)25(32)34/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28)
InChIKeyJWULMZFPLLBNIC-UHFFFAOYSA-N
XLogP3.00
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454917
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 71679146
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-ethyl-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89725785
CID 89726129
CID 89726129
3-[2-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-oxoethyl]-1H-imidazo[4,5-b]pyridin-2-one
CID 89726463
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-bromo-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89726625
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-[4-[(dimethylamino)methyl]-3-methylpyrazol-1-yl]ethanone
CID 117739228
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-[6-(oxan-4-yl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 117740233
1-[(2R)-4-[4-(1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(6-methylpyridin-3-yl)ethanone
CID 117740323
(2S)-1-[2-(1,6-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454878
(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454915
2-[[3-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-N,N-diethylacetamide
CID 1432270

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?
The IUPAC name of 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one (CID 71678123) is 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one.
What is the SMILES notation for 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?
The canonical SMILES for 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one is Cc1ccc2nc(-c3ncsc3N3CCN(C(=O)Cn4c(=O)n(C)c5ccccc54)CC3)[nH]c2c1.
What is the InChIKey of 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?
The InChIKey is JWULMZFPLLBNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-16-7-8-17-18(13-16)28-23(27-17)22-24(35-15-26-22)31-11-9-30(10-12-31)21(33)14-32-20-6-4-3-5-19(20)29(2)25(32)34/h3-8,13,15H,9-12,14H2,1-2H3,(H,27,28).
What are the key properties of 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one?
1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one has a molecular weight of 487.59 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]-2-oxoethyl]benzimidazol-2-one is sourced from PubChem (CID 71678123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).