N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

C27H31F2N3O2S — CID 69469171

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(-c3nccs3)c2)CCCCC1
InChIInChI=1S/C27H31F2N3O2S/c1-18(33)32-24(14-19-12-22(28)16-23(29)13-19)25(34)17-31-27(8-3-2-4-9-27)21-7-5-6-20(15-21)26-30-10-11-35-26/h5-7,10-13,15-16,24-25,31,34H,2-4,8-9,14,17H2,1H3,(H,32,33)/t24-,25-/m0/s1
InChIKeyWXOUQLXDCNEJHS-DQEYMECFSA-N
MW499.63 g/mol
LogP4.95
Rot. Bonds9

About N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (PubChem CID 69469171) has the molecular formula C27H31F2N3O2S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
PubChem CID69469171
Molecular FormulaC27H31F2N3O2S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(-c3nccs3)c2)CCCCC1
InChIInChI=1S/C27H31F2N3O2S/c1-18(33)32-24(14-19-12-22(28)16-23(29)13-19)25(34)17-31-27(8-3-2-4-9-27)21-7-5-6-20(15-21)26-30-10-11-35-26/h5-7,10-13,15-16,24-25,31,34H,2-4,8-9,14,17H2,1H3,(H,32,33)/t24-,25-/m0/s1
InChIKeyWXOUQLXDCNEJHS-DQEYMECFSA-N
XLogP4.95
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide (CID 69469171) is N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNC1(c2cccc(-c3nccs3)c2)CCCCC1.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
The InChIKey is WXOUQLXDCNEJHS-DQEYMECFSA-N. The full InChI is InChI=1S/C27H31F2N3O2S/c1-18(33)32-24(14-19-12-22(28)16-23(29)13-19)25(34)17-31-27(8-3-2-4-9-27)21-7-5-6-20(15-21)26-30-10-11-35-26/h5-7,10-13,15-16,24-25,31,34H,2-4,8-9,14,17H2,1H3,(H,32,33)/t24-,25-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide has a molecular weight of 499.63 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(1,3-thiazol-2-yl)phenyl]cyclohexyl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 69469171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).