N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide

C24H30F2N2OS — CID 87488010

IUPACN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=S)CCC2
InChIInChI=1S/C24H30F2N2OS/c1-3-16-7-8-18-5-4-6-22(21(18)11-16)27-14-24(29)23(28-15(2)30)12-17-9-19(25)13-20(26)10-17/h7-11,13,22-24,27,29H,3-6,12,14H2,1-2H3,(H,28,30)/t22-,23-,24-/m0/s1
InChIKeyZGPLJKRQATXADC-HJOGWXRNSA-N
MW432.58 g/mol
LogP4.40
Rot. Bonds8

About N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide

N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide (PubChem CID 87488010) has the molecular formula C24H30F2N2OS and a molecular weight of 432.58 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
PubChem CID87488010
Molecular FormulaC24H30F2N2OS
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC NameN-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
SMILESCCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=S)CCC2
InChIInChI=1S/C24H30F2N2OS/c1-3-16-7-8-18-5-4-6-22(21(18)11-16)27-14-24(29)23(28-15(2)30)12-17-9-19(25)13-20(26)10-17/h7-11,13,22-24,27,29H,3-6,12,14H2,1-2H3,(H,28,30)/t22-,23-,24-/m0/s1
InChIKeyZGPLJKRQATXADC-HJOGWXRNSA-N
XLogP4.40
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.58
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide
CID 91448530
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(5R)-3-ethyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68538482
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2,2-difluoroacetamide;hydrochloride
CID 68539118
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]-2-fluoroacetamide
CID 58909475
N-[4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3-fluoro-5-hydroxyphenyl)-3-hydroxybutan-2-yl]acetamide
CID 11546117
1-[1-(3,5-difluorophenyl)-4-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-3-hydroxybutan-2-yl]-3-phenylurea
CID 67575488
phenyl N-[(3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]carbamate
CID 10074470
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[7-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]butan-2-yl]acetamide
CID 68536936
N-[4-[(7-butyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 11503190
3-[(2-chloropyrimidin-4-yl)amino]-4-(3,5-difluorophenyl)-1-[(7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-2-ol
CID 59599247
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(1S)-7-[(dimethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 68536310
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]pyrazine-2-carboxamide
CID 69298752

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?
The IUPAC name of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide (CID 87488010) is N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide.
What is the SMILES notation for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?
The canonical SMILES for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide is CCc1ccc2c(c1)[C@@H](NC[C@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(C)=S)CCC2.
What is the InChIKey of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?
The InChIKey is ZGPLJKRQATXADC-HJOGWXRNSA-N. The full InChI is InChI=1S/C24H30F2N2OS/c1-3-16-7-8-18-5-4-6-22(21(18)11-16)27-14-24(29)23(28-15(2)30)12-17-9-19(25)13-20(26)10-17/h7-11,13,22-24,27,29H,3-6,12,14H2,1-2H3,(H,28,30)/t22-,23-,24-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide?
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide has a molecular weight of 432.58 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[[(1S)-7-ethyl-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-3-hydroxybutan-2-yl]ethanethioamide is sourced from PubChem (CID 87488010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).