methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

C17H18N6O3S — CID 71827924

IUPACmethyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1C(C)C
InChIInChI=1S/C17H18N6O3S/c1-10(2)14-12(16(25)26-3)19-17(27-14)20-15(24)13(23-9-18-21-22-23)11-7-5-4-6-8-11/h4-10,13H,1-3H3,(H,19,20,24)/t13-/m0/s1
InChIKeyWOUCMJFUEPBCGM-ZDUSSCGKSA-N
MW386.44 g/mol
LogP2.27
Rot. Bonds6

About methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate

methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (PubChem CID 71827924) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
PubChem CID71827924
Molecular FormulaC17H18N6O3S
Molecular Weight386.44 g/mol
Exact Mass386.12
IUPAC Namemethyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1C(C)C
InChIInChI=1S/C17H18N6O3S/c1-10(2)14-12(16(25)26-3)19-17(27-14)20-15(24)13(23-9-18-21-22-23)11-7-5-4-6-8-11/h4-10,13H,1-3H3,(H,19,20,24)/t13-/m0/s1
InChIKeyWOUCMJFUEPBCGM-ZDUSSCGKSA-N
XLogP2.27
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate (CID 71827924) is methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)[C@H](c2ccccc2)n2cnnn2)sc1C(C)C.
What is the InChIKey of methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
The InChIKey is WOUCMJFUEPBCGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N6O3S/c1-10(2)14-12(16(25)26-3)19-17(27-14)20-15(24)13(23-9-18-21-22-23)11-7-5-4-6-8-11/h4-10,13H,1-3H3,(H,19,20,24)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate has a molecular weight of 386.44 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-2-phenyl-2-(tetrazol-1-yl)acetyl]amino]-5-propan-2-yl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71827924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).