N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide

C24H28F2N2O2S — CID 58591310

IUPACN-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESC#Cc1csc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C24H28F2N2O2S/c1-3-17-12-23(31-15-17)24(7-5-4-6-8-24)27-14-22(30)21(28-16(2)29)11-18-9-19(25)13-20(26)10-18/h1,9-10,12-13,15,21-22,27,30H,4-8,11,14H2,2H3,(H,28,29)
InChIKeyMLGCDGANBFYDKA-UHFFFAOYSA-N
MW446.56 g/mol
LogP3.86
Rot. Bonds8

About N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 58591310) has the molecular formula C24H28F2N2O2S and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID58591310
Molecular FormulaC24H28F2N2O2S
Molecular Weight446.56 g/mol
Exact Mass446.18
IUPAC NameN-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESC#Cc1csc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C24H28F2N2O2S/c1-3-17-12-23(31-15-17)24(7-5-4-6-8-24)27-14-22(30)21(28-16(2)29)11-18-9-19(25)13-20(26)10-18/h1,9-10,12-13,15,21-22,27,30H,4-8,11,14H2,2H3,(H,28,29)
InChIKeyMLGCDGANBFYDKA-UHFFFAOYSA-N
XLogP3.86
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-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-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 58591310) is N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is C#Cc1csc(C2(NCC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is MLGCDGANBFYDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N2O2S/c1-3-17-12-23(31-15-17)24(7-5-4-6-8-24)27-14-22(30)21(28-16(2)29)11-18-9-19(25)13-20(26)10-18/h1,9-10,12-13,15,21-22,27,30H,4-8,11,14H2,2H3,(H,28,29).
What are the key properties of N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 446.56 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-4-[[1-(4-ethynylthiophen-2-yl)cyclohexyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 58591310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).