[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

C20H25ClN2O3S — CID 18274132

IUPAC[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OC(C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H25ClN2O3S/c1-11(2)23(12(3)4)19(24)14(6)26-20(25)17-13(5)22-18(27-17)15-7-9-16(21)10-8-15/h7-12,14H,1-6H3
InChIKeyBIRUGRSZXQNBPB-UHFFFAOYSA-N
MW408.95 g/mol
LogP4.96
Rot. Bonds6

About [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate

[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 18274132) has the molecular formula C20H25ClN2O3S and a molecular weight of 408.95 g/mol. Its IUPAC name is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID18274132
Molecular FormulaC20H25ClN2O3S
Molecular Weight408.95 g/mol
Exact Mass408.13
IUPAC Name[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(-c2ccc(Cl)cc2)sc1C(=O)OC(C)C(=O)N(C(C)C)C(C)C
InChIInChI=1S/C20H25ClN2O3S/c1-11(2)23(12(3)4)19(24)14(6)26-20(25)17-13(5)22-18(27-17)15-7-9-16(21)10-8-15/h7-12,14H,1-6H3
InChIKeyBIRUGRSZXQNBPB-UHFFFAOYSA-N
XLogP4.96
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.95
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660400
1-cyanoethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46660383
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8824912
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721172
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 16575963
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 43016426
[2-(2-methylpropylamino)-2-oxoethyl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 33097544
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 7721123
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8513840
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-(4-ethylphenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 8976657
3-cyanopropyl 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46574519
N-(1-aminopropan-2-yl)-2-(4-chlorophenyl)-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 119583997

Frequently Asked Questions

What is the IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate (CID 18274132) is [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OC(C)C(=O)N(C(C)C)C(C)C.
What is the InChIKey of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is BIRUGRSZXQNBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S/c1-11(2)23(12(3)4)19(24)14(6)26-20(25)17-13(5)22-18(27-17)15-7-9-16(21)10-8-15/h7-12,14H,1-6H3.
What are the key properties of [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate?
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 408.95 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 18274132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).