[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate

C24H22N4O3S — CID 27031568

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)CCc2cnn(-c3ccccc3)c2)cs1
InChIInChI=1S/C24H22N4O3S/c1-18(29)28(22-10-6-3-7-11-22)24-26-20(17-32-24)16-31-23(30)13-12-19-14-25-27(15-19)21-8-4-2-5-9-21/h2-11,14-15,17H,12-13,16H2,1H3
InChIKeyYJEKQSPBSGXFII-UHFFFAOYSA-N
MW446.53 g/mol
LogP4.69
Rot. Bonds8

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate (PubChem CID 27031568) has the molecular formula C24H22N4O3S and a molecular weight of 446.53 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate
PubChem CID27031568
Molecular FormulaC24H22N4O3S
Molecular Weight446.53 g/mol
Exact Mass446.14
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate
SMILESCC(=O)N(c1ccccc1)c1nc(COC(=O)CCc2cnn(-c3ccccc3)c2)cs1
InChIInChI=1S/C24H22N4O3S/c1-18(29)28(22-10-6-3-7-11-22)24-26-20(17-32-24)16-31-23(30)13-12-19-14-25-27(15-19)21-8-4-2-5-9-21/h2-11,14-15,17H,12-13,16H2,1H3
InChIKeyYJEKQSPBSGXFII-UHFFFAOYSA-N
XLogP4.69
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-carbamoylphenyl)methyl 3-(1-phenylpyrazol-4-yl)propanoate
CID 27318826
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(1-phenylpyrazol-4-yl)acetate
CID 32933840
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
2-O-[[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505745
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 31274335
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(tetrazol-1-yl)benzoate
CID 39939448
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl benzoate
CID 7868354
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (E)-3-pyridin-4-ylprop-2-enoate
CID 167802219
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772074
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(1-phenylpyrazol-4-yl)propanoate
CID 27031416

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate (CID 27031568) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate is CC(=O)N(c1ccccc1)c1nc(COC(=O)CCc2cnn(-c3ccccc3)c2)cs1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate?
The InChIKey is YJEKQSPBSGXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3S/c1-18(29)28(22-10-6-3-7-11-22)24-26-20(17-32-24)16-31-23(30)13-12-19-14-25-27(15-19)21-8-4-2-5-9-21/h2-11,14-15,17H,12-13,16H2,1H3.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate has a molecular weight of 446.53 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenylpyrazol-4-yl)propanoate is sourced from PubChem (CID 27031568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).