[7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol

C32H31Cl2N3O2S — CID 175066584

About [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol

[7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol (PubChem CID 175066584) has the molecular formula C32H31Cl2N3O2S and a molecular weight of 592.59 g/mol. Its IUPAC name is [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol.

Molecular Properties

• Compound Name: [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol
• PubChem CID: 175066584
• Molecular Formula: C32H31Cl2N3O2S
• Molecular Weight: 592.59 g/mol
• Exact Mass: 591.15
• IUPAC Name: [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol
• SMILES: CC1C(c2ccccc2Cl)=CC=CC1(Sc1cc(C2CCN(C)CC2)ccn1)c1nc2cc(CO)cc(Cl)c2o1
• InChI: InChI=1S/C32H31Cl2N3O2S/c1-20-24(25-6-3-4-8-26(25)33)7-5-12-32(20,31-36-28-17-21(19-38)16-27(34)30(28)39-31)40-29-18-23(9-13-35-29)22-10-14-37(2)15-11-22/h3-9,12-13,16-18,20,22,38H,10-11,14-15,19H2,1-2H3
• InChIKey: KDADNSAVNRFROY-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 62.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.59
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol?

The IUPAC name of [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol (CID 175066584) is [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol.

What is the SMILES notation for [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol?

The canonical SMILES for [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol is CC1C(c2ccccc2Cl)=CC=CC1(Sc1cc(C2CCN(C)CC2)ccn1)c1nc2cc(CO)cc(Cl)c2o1.

What is the InChIKey of [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol?

The InChIKey is KDADNSAVNRFROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2N3O2S/c1-20-24(25-6-3-4-8-26(25)33)7-5-12-32(20,31-36-28-17-21(19-38)16-27(34)30(28)39-31)40-29-18-23(9-13-35-29)22-10-14-37(2)15-11-22/h3-9,12-13,16-18,20,22,38H,10-11,14-15,19H2,1-2H3.

What are the key properties of [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol?

[7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol has a molecular weight of 592.59 g/mol, XLogP of 8.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-chloro-2-[5-(2-chlorophenyl)-6-methyl-1-[[4-(1-methylpiperidin-4-yl)-2-pyridinyl]sulfanyl]cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methanol is sourced from PubChem (CID 175066584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).