[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate

C24H26N2O3S — CID 7772074

IUPAC[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1csc(N(C(C)=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-4-17(2)22(19-11-7-5-8-12-19)23(28)29-15-20-16-30-24(25-20)26(18(3)27)21-13-9-6-10-14-21/h5-14,16-17,22H,4,15H2,1-3H3/t17-,22+/m0/s1
InChIKeyHXBJWIZFSHRVJJ-HTAPYJJXSA-N
MW422.55 g/mol
LogP5.70
Rot. Bonds8

About [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7772074) has the molecular formula C24H26N2O3S and a molecular weight of 422.55 g/mol. Its IUPAC name is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
PubChem CID7772074
Molecular FormulaC24H26N2O3S
Molecular Weight422.55 g/mol
Exact Mass422.17
IUPAC Name[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1csc(N(C(C)=O)c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C24H26N2O3S/c1-4-17(2)22(19-11-7-5-8-12-19)23(28)29-15-20-16-30-24(25-20)26(18(3)27)21-13-9-6-10-14-21/h5-14,16-17,22H,4,15H2,1-3H3/t17-,22+/m0/s1
InChIKeyHXBJWIZFSHRVJJ-HTAPYJJXSA-N
XLogP5.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate with MolForge

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Related Compounds

[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-phenoxypropanoate
CID 8790409
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-hydroxybenzoate
CID 7797536
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 pyridine-4-carboxylate
CID 7783579
[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 2-[(4-ethoxybenzoyl)amino]-3-methylbutanoate
CID 55305941
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-cyanobenzoate
CID 8018161
[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 adamantane-2-carboxylate
CID 8519864
[2-(N-acetyl-4-ethylanilino)-1,3-thiazol-4-yl]methyl 3-phenylpropanoate
CID 7958041
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624757

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate (CID 7772074) is [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1csc(N(C(C)=O)c2ccccc2)n1)c1ccccc1.
What is the InChIKey of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is HXBJWIZFSHRVJJ-HTAPYJJXSA-N. The full InChI is InChI=1S/C24H26N2O3S/c1-4-17(2)22(19-11-7-5-8-12-19)23(28)29-15-20-16-30-24(25-20)26(18(3)27)21-13-9-6-10-14-21/h5-14,16-17,22H,4,15H2,1-3H3/t17-,22+/m0/s1.
What are the key properties of [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate?
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 422.55 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl (2R,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7772074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).