methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate

C17H18N4O4S — CID 52504682

IUPACmethyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(C)nsc1NC(=O)N1CCNC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H18N4O4S/c1-10-12(16(23)25-2)15(26-20-10)19-17(24)21-9-8-18-14(22)13(21)11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3,(H,18,22)(H,19,24)/t13-/m0/s1
InChIKeyATGGTLMBPPWIGA-ZDUSSCGKSA-N
MW374.42 g/mol
LogP1.94
Rot. Bonds3

About methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate

methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate (PubChem CID 52504682) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate
PubChem CID52504682
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Namemethyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(C)nsc1NC(=O)N1CCNC(=O)[C@@H]1c1ccccc1
InChIInChI=1S/C17H18N4O4S/c1-10-12(16(23)25-2)15(26-20-10)19-17(24)21-9-8-18-14(22)13(21)11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3,(H,18,22)(H,19,24)/t13-/m0/s1
InChIKeyATGGTLMBPPWIGA-ZDUSSCGKSA-N
XLogP1.94
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate (CID 52504682) is methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(C)nsc1NC(=O)N1CCNC(=O)[C@@H]1c1ccccc1.
What is the InChIKey of methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate?
The InChIKey is ATGGTLMBPPWIGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-10-12(16(23)25-2)15(26-20-10)19-17(24)21-9-8-18-14(22)13(21)11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3,(H,18,22)(H,19,24)/t13-/m0/s1.
What are the key properties of methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate?
methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-[[(2S)-3-oxo-2-phenylpiperazine-1-carbonyl]amino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 52504682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).