1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

C28H29ClN6O4S — CID 134552951

About 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 134552951) has the molecular formula C28H29ClN6O4S and a molecular weight of 581.10 g/mol. Its IUPAC name is 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• PubChem CID: 134552951
• Molecular Formula: C28H29ClN6O4S
• Molecular Weight: 581.10 g/mol
• Exact Mass: 580.17
• IUPAC Name: 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone
• SMILES: COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2C2=CCN(C(C)=O)CC2)nnc1-c1ccco1
• InChI: InChI=1S/C28H29ClN6O4S/c1-18(36)34-12-9-19(10-13-34)21-16-20(29)17-30-22(21)11-15-40-33-28-32-31-27(25-8-5-14-39-25)35(28)26-23(37-2)6-4-7-24(26)38-3/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,32,33)
• InChIKey: PYRGUIWOHOAQLK-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The IUPAC name of 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 134552951) is 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The canonical SMILES for 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is COc1cccc(OC)c1-n1c(NSCCc2ncc(Cl)cc2C2=CCN(C(C)=O)CC2)nnc1-c1ccco1.

What is the InChIKey of 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

The InChIKey is PYRGUIWOHOAQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O4S/c1-18(36)34-12-9-19(10-13-34)21-16-20(29)17-30-22(21)11-15-40-33-28-32-31-27(25-8-5-14-39-25)35(28)26-23(37-2)6-4-7-24(26)38-3/h4-9,14,16-17H,10-13,15H2,1-3H3,(H,32,33).

What are the key properties of 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone?

1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 581.10 g/mol, XLogP of 5.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-chloro-2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]amino]sulfanylethyl]-3-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 134552951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).