methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate

C17H20N2O3S — CID 110409557

IUPACmethyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1nc(C(C)C)cs1
InChIInChI=1S/C17H20N2O3S/c1-11(2)14-10-23-16(19-14)9-8-15(20)18-13-7-5-4-6-12(13)17(21)22-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,20)
InChIKeyRXAUARYZYOYBCI-UHFFFAOYSA-N
MW332.43 g/mol
LogP3.62
Rot. Bonds6

About methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate

methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate (PubChem CID 110409557) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate
PubChem CID110409557
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Namemethyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCc1nc(C(C)C)cs1
InChIInChI=1S/C17H20N2O3S/c1-11(2)14-10-23-16(19-14)9-8-15(20)18-13-7-5-4-6-12(13)17(21)22-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,20)
InChIKeyRXAUARYZYOYBCI-UHFFFAOYSA-N
XLogP3.62
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 110333154
N-[2-(2-fluorophenyl)ethyl]-3-(4-propan-2-yl-1,3-thiazol-2-yl)propanamide
CID 110648392
methyl 2-[3-(2-pyridin-3-yl-1,3-thiazol-4-yl)propanoylamino]benzoate
CID 110424060
methyl 2-[3-(4-fluorophenyl)propanoylamino]benzoate
CID 32989548
methyl 2-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 17360384
methyl 2-[3-[2-[(4-methoxyphenyl)carbamoylamino]-1,3-thiazol-4-yl]propanoylamino]benzoate
CID 27453750
methyl 2-[3-(butan-2-ylamino)propanoylamino]benzoate
CID 109013203
methyl 2-[[2-(propan-2-ylamino)acetyl]amino]benzoate
CID 60640943
N-(2-propan-2-ylphenyl)-3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propanamide
CID 110649858
methyl 2-[3-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]propanoylamino]benzoate
CID 30939611
N-[2-(4-propan-2-yl-1,3-thiazol-2-yl)ethyl]naphthalene-1-carboxamide
CID 110440180
methyl 2-(7-aminoheptanoylamino)benzoate
CID 43579295

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate (CID 110409557) is methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCc1nc(C(C)C)cs1.
What is the InChIKey of methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate?
The InChIKey is RXAUARYZYOYBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-11(2)14-10-23-16(19-14)9-8-15(20)18-13-7-5-4-6-12(13)17(21)22-3/h4-7,10-11H,8-9H2,1-3H3,(H,18,20).
What are the key properties of methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate?
methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate has a molecular weight of 332.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-propan-2-yl-1,3-thiazol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 110409557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).