N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

C23H31F2N3O2S — CID 52946837

IUPACN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(CC(C)(C)C)n2)CC1
InChIInChI=1S/C23H31F2N3O2S/c1-14(29)27-18(9-15-7-16(24)10-17(25)8-15)19(30)12-26-23(5-6-23)20-13-31-21(28-20)11-22(2,3)4/h7-8,10,13,18-19,26,30H,5-6,9,11-12H2,1-4H3,(H,27,29)/t18-,19+/m0/s1
InChIKeyOVWZHAXEKGLFGE-RBUKOAKNSA-N
MW451.58 g/mol
LogP3.70
Rot. Bonds9

About N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (PubChem CID 52946837) has the molecular formula C23H31F2N3O2S and a molecular weight of 451.58 g/mol. Its IUPAC name is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
PubChem CID52946837
Molecular FormulaC23H31F2N3O2S
Molecular Weight451.58 g/mol
Exact Mass451.21
IUPAC NameN-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
SMILESCC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(CC(C)(C)C)n2)CC1
InChIInChI=1S/C23H31F2N3O2S/c1-14(29)27-18(9-15-7-16(24)10-17(25)8-15)19(30)12-26-23(5-6-23)20-13-31-21(28-20)11-22(2,3)4/h7-8,10,13,18-19,26,30H,5-6,9,11-12H2,1-4H3,(H,27,29)/t18-,19+/m0/s1
InChIKeyOVWZHAXEKGLFGE-RBUKOAKNSA-N
XLogP3.70
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(3-(thiazol-4-yl)phenyl)cyclohexylamino)butan-2-yl)acetamide
CID 49862160
N-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(1-(4-neopentylthiazol-2-yl)cyclopropylamino)butan-2-yl)acetamide
CID 52949296
2-[(4-tert-butylphenyl)-hydroxymethyl]-N-cyclopropyl-1,3-thiazole-4-carboxamide
CID 155562294
1-[2-(3,4-Difluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 45830912
1-[2-(4-Fluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 45830913
1-[2-(2,4-Difluorophenyl)-2-hydroxyethyl]-3-[(2-methyl-1,3-thiazol-4-yl)methyl]urea
CID 53498422
(2S)-N-[(1S,2R)-1-benzyl-3-[tert-butylcarbamoyl(isobutyl)amino]-2-hydroxy-propyl]-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanamide
CID 487022
2-[2-(4-fluorophenyl)-1-hydroxyethyl]-N-(2-phenylethyl)-1,3-thiazole-4-carboxamide
CID 71729651
3-[(3-fluorophenyl)methyl]-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 126467641
N-[1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 16223845
N-[1-(3,5-difluorophenyl)-4-[[1-[4-(2,2-dimethylpropyl)-1,3-thiazol-2-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide
CID 16223846
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1,3-thiazole-4-carboxamide
CID 21086404

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide (CID 52946837) is N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2csc(CC(C)(C)C)n2)CC1.
What is the InChIKey of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
The InChIKey is OVWZHAXEKGLFGE-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H31F2N3O2S/c1-14(29)27-18(9-15-7-16(24)10-17(25)8-15)19(30)12-26-23(5-6-23)20-13-31-21(28-20)11-22(2,3)4/h7-8,10,13,18-19,26,30H,5-6,9,11-12H2,1-4H3,(H,27,29)/t18-,19+/m0/s1.
What are the key properties of N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide has a molecular weight of 451.58 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[1-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]cyclopropyl]amino]-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52946837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).