4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

C28H31ClN6O3S — CID 135681848

About 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (PubChem CID 135681848) has the molecular formula C28H31ClN6O3S and a molecular weight of 567.12 g/mol. Its IUPAC name is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• PubChem CID: 135681848
• Molecular Formula: C28H31ClN6O3S
• Molecular Weight: 567.12 g/mol
• Exact Mass: 566.19
• IUPAC Name: 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one
• SMILES: CSCC(=O)N1CCN(c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1
• InChI: InChI=1S/C28H31ClN6O3S/c1-17-12-20(34-8-10-35(11-9-34)24(37)16-39-2)14-22-26(17)33-27(32-22)25-21(6-7-30-28(25)38)31-15-23(36)18-4-3-5-19(29)13-18/h3-7,12-14,23,36H,8-11,15-16H2,1-2H3,(H,32,33)(H2,30,31,38)
• InChIKey: BPAKRUQJYIEQNO-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 117.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.12
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The IUPAC name of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one (CID 135681848) is 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is CSCC(=O)N1CCN(c2cc(C)c3nc(-c4c(NCC(O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c2)CC1.

What is the InChIKey of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

The InChIKey is BPAKRUQJYIEQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O3S/c1-17-12-20(34-8-10-35(11-9-34)24(37)16-39-2)14-22-26(17)33-27(32-22)25-21(6-7-30-28(25)38)31-15-23(36)18-4-3-5-19(29)13-18/h3-7,12-14,23,36H,8-11,15-16H2,1-2H3,(H,32,33)(H2,30,31,38).

What are the key properties of 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one?

4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one has a molecular weight of 567.12 g/mol, XLogP of 4.04, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[4-methyl-6-[4-(2-methylsulfanylacetyl)piperazin-1-yl]-1H-benzimidazol-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 135681848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).