ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide

C27H32N2OS2 — CID 145232252

IUPACethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide
SMILESCC.CCSc1ccc(CC(=O)Nc2ccc(C3(Sc4ccc(C)nc4)CC3)cc2)cc1
InChIInChI=1S/C25H26N2OS2.C2H6/c1-3-29-22-12-5-19(6-13-22)16-24(28)27-21-9-7-20(8-10-21)25(14-15-25)30-23-11-4-18(2)26-17-23;1-2/h4-13,17H,3,14-16H2,1-2H3,(H,27,28);1-2H3
InChIKeyAPTREYAUHKWPIW-UHFFFAOYSA-N
MW464.70 g/mol
LogP7.49
Rot. Bonds8

About ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide

ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide (PubChem CID 145232252) has the molecular formula C27H32N2OS2 and a molecular weight of 464.70 g/mol. Its IUPAC name is ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide.

Molecular Properties

Compound Nameethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide
PubChem CID145232252
Molecular FormulaC27H32N2OS2
Molecular Weight464.70 g/mol
Exact Mass464.20
IUPAC Nameethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide
SMILESCC.CCSc1ccc(CC(=O)Nc2ccc(C3(Sc4ccc(C)nc4)CC3)cc2)cc1
InChIInChI=1S/C25H26N2OS2.C2H6/c1-3-29-22-12-5-19(6-13-22)16-24(28)27-21-9-7-20(8-10-21)25(14-15-25)30-23-11-4-18(2)26-17-23;1-2/h4-13,17H,3,14-16H2,1-2H3,(H,27,28);1-2H3
InChIKeyAPTREYAUHKWPIW-UHFFFAOYSA-N
XLogP7.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.70
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethylsulfanylphenyl)-N-[4-[1-(1H-pyrazol-4-ylsulfanyl)cyclopropyl]phenyl]acetamide
CID 145231975
N-[4-[1-(3,4-difluorophenyl)sulfanylcyclopropyl]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145232101
N-(4-ethylphenyl)-2-(6-methyl-3-pyridinyl)acetamide
CID 47259711
4-amino-2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)sulfanylcyclopropyl]phenyl]butanamide
CID 145232277
N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
methyl 2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145231777
N-(6-methyl-3-pyridinyl)-2-pyridin-4-ylacetamide
CID 112532425
(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
CID 129401449
N-[4-[3-(2,4-dimethylphenyl)oxetan-3-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 163623957
tert-butyl N-[2-[4-[[2-(4-ethylsulfanylphenyl)acetyl]amino]phenyl]propan-2-yl]carbamate
CID 145232207
2-(4-ethylsulfanylphenyl)-N-[4-[1-(4-fluorophenyl)-2-methyl-1-oxopropan-2-yl]phenyl]acetamide
CID 145231841

Frequently Asked Questions

What is the IUPAC name of ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide?
The IUPAC name of ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide (CID 145232252) is ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide.
What is the SMILES notation for ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide?
The canonical SMILES for ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide is CC.CCSc1ccc(CC(=O)Nc2ccc(C3(Sc4ccc(C)nc4)CC3)cc2)cc1.
What is the InChIKey of ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide?
The InChIKey is APTREYAUHKWPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2OS2.C2H6/c1-3-29-22-12-5-19(6-13-22)16-24(28)27-21-9-7-20(8-10-21)25(14-15-25)30-23-11-4-18(2)26-17-23;1-2/h4-13,17H,3,14-16H2,1-2H3,(H,27,28);1-2H3.
What are the key properties of ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide?
ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide has a molecular weight of 464.70 g/mol, XLogP of 7.49, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(4-ethylsulfanylphenyl)-N-[4-[1-[(6-methyl-3-pyridinyl)sulfanyl]cyclopropyl]phenyl]acetamide is sourced from PubChem (CID 145232252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).