[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate

C23H23ClN2O4S — CID 58749009

IUPAC[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate
SMILESCNC(=O)[C@H](Cc1csc(-c2ccccc2)n1)OC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C23H23ClN2O4S/c1-14(2)29-19-10-9-16(11-18(19)24)23(28)30-20(21(27)25-3)12-17-13-31-22(26-17)15-7-5-4-6-8-15/h4-11,13-14,20H,12H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyWRACCNWQVUGAMG-FQEVSTJZSA-N
MW458.97 g/mol
LogP4.76
Rot. Bonds8

About [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate

[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate (PubChem CID 58749009) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate
PubChem CID58749009
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate
SMILESCNC(=O)[C@H](Cc1csc(-c2ccccc2)n1)OC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIInChI=1S/C23H23ClN2O4S/c1-14(2)29-19-10-9-16(11-18(19)24)23(28)30-20(21(27)25-3)12-17-13-31-22(26-17)15-7-5-4-6-8-15/h4-11,13-14,20H,12H2,1-3H3,(H,25,27)/t20-/m0/s1
InChIKeyWRACCNWQVUGAMG-FQEVSTJZSA-N
XLogP4.76
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(2S)-2-[(3-chloro-4-propan-2-yloxybenzoyl)amino]-3-(methylamino)-3-oxopropyl]phenyl]-1,3-thiazole-4-carboxylate
CID 143135110
3-chloro-N-[1-(methylamino)-3-naphthalen-1-yl-1-oxopropan-2-yl]-4-propan-2-yloxybenzamide
CID 11611586
lithium;3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoic acid;methyl 3-[4-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]benzoate;hydroxide
CID 167699633
1-(2-phenyl-1,3-thiazol-4-yl)propan-2-ol
CID 115089425
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
3-chloro-4-propan-2-yloxy-N-(pyridin-2-ylmethyl)benzamide
CID 110762427
3-chloro-4-methoxy-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 23613074
(2-phenyl-1,3-thiazol-4-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7416076
N-[[2-(3-chloro-4-propan-2-yloxyphenyl)-1,3-thiazol-4-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
CID 146291300
methyl 4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzoate
CID 4794716
N-methyl-4-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]benzamide
CID 9164577
methyl (2S)-3-phenyl-2-[[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]amino]propanoate
CID 7833140

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate?
The IUPAC name of [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate (CID 58749009) is [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate.
What is the SMILES notation for [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate?
The canonical SMILES for [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate is CNC(=O)[C@H](Cc1csc(-c2ccccc2)n1)OC(=O)c1ccc(OC(C)C)c(Cl)c1.
What is the InChIKey of [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate?
The InChIKey is WRACCNWQVUGAMG-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-14(2)29-19-10-9-16(11-18(19)24)23(28)30-20(21(27)25-3)12-17-13-31-22(26-17)15-7-5-4-6-8-15/h4-11,13-14,20H,12H2,1-3H3,(H,25,27)/t20-/m0/s1.
What are the key properties of [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate?
[(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate has a molecular weight of 458.97 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylamino)-1-oxo-3-(2-phenyl-1,3-thiazol-4-yl)propan-2-yl] 3-chloro-4-propan-2-yloxybenzoate is sourced from PubChem (CID 58749009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).