2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide

C27H26FN3O2S — CID 134179936

IUPAC2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2cc(C)c(C3(c4nc5ccc(F)cc5o4)CC3)c(C)c2)nc1
InChIInChI=1S/C27H26FN3O2S/c1-4-34-21-7-6-19(29-15-21)14-24(32)30-20-11-16(2)25(17(3)12-20)27(9-10-27)26-31-22-8-5-18(28)13-23(22)33-26/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,30,32)
InChIKeyNSGFCKDMGGXDSD-UHFFFAOYSA-N
MW475.59 g/mol
LogP6.35
Rot. Bonds7

About 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide

2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide (PubChem CID 134179936) has the molecular formula C27H26FN3O2S and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide.

Molecular Properties

Compound Name2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
PubChem CID134179936
Molecular FormulaC27H26FN3O2S
Molecular Weight475.59 g/mol
Exact Mass475.17
IUPAC Name2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide
SMILESCCSc1ccc(CC(=O)Nc2cc(C)c(C3(c4nc5ccc(F)cc5o4)CC3)c(C)c2)nc1
InChIInChI=1S/C27H26FN3O2S/c1-4-34-21-7-6-19(29-15-21)14-24(32)30-20-11-16(2)25(17(3)12-20)27(9-10-27)26-31-22-8-5-18(28)13-23(22)33-26/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,30,32)
InChIKeyNSGFCKDMGGXDSD-UHFFFAOYSA-N
XLogP6.35
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.59
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide?
The IUPAC name of 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide (CID 134179936) is 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide.
What is the SMILES notation for 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide?
The canonical SMILES for 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide is CCSc1ccc(CC(=O)Nc2cc(C)c(C3(c4nc5ccc(F)cc5o4)CC3)c(C)c2)nc1.
What is the InChIKey of 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide?
The InChIKey is NSGFCKDMGGXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2S/c1-4-34-21-7-6-19(29-15-21)14-24(32)30-20-11-16(2)25(17(3)12-20)27(9-10-27)26-31-22-8-5-18(28)13-23(22)33-26/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,30,32).
What are the key properties of 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide?
2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide has a molecular weight of 475.59 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethylsulfanyl-2-pyridinyl)-N-[4-[1-(6-fluoro-1,3-benzoxazol-2-yl)cyclopropyl]-3,5-dimethylphenyl]acetamide is sourced from PubChem (CID 134179936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).