N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide

C28H38ClN3O2S3 — CID 22592110

About N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide

N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide (PubChem CID 22592110) has the molecular formula C28H38ClN3O2S3 and a molecular weight of 580.29 g/mol. Its IUPAC name is N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide.

Molecular Properties

• Compound Name: N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide
• PubChem CID: 22592110
• Molecular Formula: C28H38ClN3O2S3
• Molecular Weight: 580.29 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide
• SMILES: CCSc1cc(C)nc(SCC)c1NC(=O)CCCCCCSc1nc2c(C)c(Cl)cc(C(C)C)c2o1
• InChI: InChI=1S/C28H38ClN3O2S3/c1-7-35-22-15-18(5)30-27(36-8-2)25(22)31-23(33)13-11-9-10-12-14-37-28-32-24-19(6)21(29)16-20(17(3)4)26(24)34-28/h15-17H,7-14H2,1-6H3,(H,31,33)
• InChIKey: GARKAOHPWRRBQS-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 68.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.29
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide?

The IUPAC name of N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide (CID 22592110) is N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide.

What is the SMILES notation for N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide?

The canonical SMILES for N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide is CCSc1cc(C)nc(SCC)c1NC(=O)CCCCCCSc1nc2c(C)c(Cl)cc(C(C)C)c2o1.

What is the InChIKey of N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide?

The InChIKey is GARKAOHPWRRBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN3O2S3/c1-7-35-22-15-18(5)30-27(36-8-2)25(22)31-23(33)13-11-9-10-12-14-37-28-32-24-19(6)21(29)16-20(17(3)4)26(24)34-28/h15-17H,7-14H2,1-6H3,(H,31,33).

What are the key properties of N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide?

N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide has a molecular weight of 580.29 g/mol, XLogP of 9.52, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide is sourced from PubChem (CID 22592110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).