(2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol

C23H32FNOS — CID 143083224

IUPAC(2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
SMILESCCc1ccc(C2(NC[C@@H](O)CCc3cc(C)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C23H32FNOS/c1-3-21-9-10-22(27-21)23(11-5-4-6-12-23)25-16-20(26)8-7-18-13-17(2)14-19(24)15-18/h9-10,13-15,20,25-26H,3-8,11-12,16H2,1-2H3/t20-/m0/s1
InChIKeyKYTJGLXTPKVJJL-FQEVSTJZSA-N
MW389.58 g/mol
LogP5.50
Rot. Bonds8

About (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol

(2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol (PubChem CID 143083224) has the molecular formula C23H32FNOS and a molecular weight of 389.58 g/mol. Its IUPAC name is (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
PubChem CID143083224
Molecular FormulaC23H32FNOS
Molecular Weight389.58 g/mol
Exact Mass389.22
IUPAC Name(2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol
SMILESCCc1ccc(C2(NC[C@@H](O)CCc3cc(C)cc(F)c3)CCCCC2)s1
InChIInChI=1S/C23H32FNOS/c1-3-21-9-10-22(27-21)23(11-5-4-6-12-23)25-16-20(26)8-7-18-13-17(2)14-19(24)15-18/h9-10,13-15,20,25-26H,3-8,11-12,16H2,1-2H3/t20-/m0/s1
InChIKeyKYTJGLXTPKVJJL-FQEVSTJZSA-N
XLogP5.50
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
The IUPAC name of (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol (CID 143083224) is (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol.
What is the SMILES notation for (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
The canonical SMILES for (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol is CCc1ccc(C2(NC[C@@H](O)CCc3cc(C)cc(F)c3)CCCCC2)s1.
What is the InChIKey of (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
The InChIKey is KYTJGLXTPKVJJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H32FNOS/c1-3-21-9-10-22(27-21)23(11-5-4-6-12-23)25-16-20(26)8-7-18-13-17(2)14-19(24)15-18/h9-10,13-15,20,25-26H,3-8,11-12,16H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol?
(2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol has a molecular weight of 389.58 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[1-(5-ethylthiophen-2-yl)cyclohexyl]amino]-4-(3-fluoro-5-methylphenyl)butan-2-ol is sourced from PubChem (CID 143083224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).