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

C18H20N6O3S — CID 75490660

IUPACmethyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate
SMILESCCCc1sc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)nc1C(=O)OC
InChIInChI=1S/C18H20N6O3S/c1-3-7-14-15(17(26)27-2)20-18(28-14)21-16(25)13(24-11-19-22-23-24)10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,20,21,25)/t13-/m0/s1
InChIKeySIMPVTFQSKDSGM-ZDUSSCGKSA-N
MW400.46 g/mol
LogP2.29
Rot. Bonds8

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

methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate (PubChem CID 75490660) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate
PubChem CID75490660
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Namemethyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate
SMILESCCCc1sc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)nc1C(=O)OC
InChIInChI=1S/C18H20N6O3S/c1-3-7-14-15(17(26)27-2)20-18(28-14)21-16(25)13(24-11-19-22-23-24)10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,20,21,25)/t13-/m0/s1
InChIKeySIMPVTFQSKDSGM-ZDUSSCGKSA-N
XLogP2.29
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate (CID 75490660) is methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate is CCCc1sc(NC(=O)[C@H](Cc2ccccc2)n2cnnn2)nc1C(=O)OC.
What is the InChIKey of methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate?
The InChIKey is SIMPVTFQSKDSGM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-3-7-14-15(17(26)27-2)20-18(28-14)21-16(25)13(24-11-19-22-23-24)10-12-8-5-4-6-9-12/h4-6,8-9,11,13H,3,7,10H2,1-2H3,(H,20,21,25)/t13-/m0/s1.
What are the key properties of methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate?
methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-3-phenyl-2-(tetrazol-1-yl)propanoyl]amino]-5-propyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 75490660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).