methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate

C19H19FN6O3S — CID 71708440

IUPACmethyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2(n3cnnn3)CCCCC2)sc1-c1ccc(F)cc1
InChIInChI=1S/C19H19FN6O3S/c1-29-16(27)14-15(12-5-7-13(20)8-6-12)30-18(22-14)23-17(28)19(9-3-2-4-10-19)26-11-21-24-25-26/h5-8,11H,2-4,9-10H2,1H3,(H,22,23,28)
InChIKeyBRJNSQMZMIPMPJ-UHFFFAOYSA-N
MW430.47 g/mol
LogP3.02
Rot. Bonds5

About methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate

methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate (PubChem CID 71708440) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate
PubChem CID71708440
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Namemethyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(NC(=O)C2(n3cnnn3)CCCCC2)sc1-c1ccc(F)cc1
InChIInChI=1S/C19H19FN6O3S/c1-29-16(27)14-15(12-5-7-13(20)8-6-12)30-18(22-14)23-17(28)19(9-3-2-4-10-19)26-11-21-24-25-26/h5-8,11H,2-4,9-10H2,1H3,(H,22,23,28)
InChIKeyBRJNSQMZMIPMPJ-UHFFFAOYSA-N
XLogP3.02
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate (CID 71708440) is methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate is COC(=O)c1nc(NC(=O)C2(n3cnnn3)CCCCC2)sc1-c1ccc(F)cc1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
The InChIKey is BRJNSQMZMIPMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c1-29-16(27)14-15(12-5-7-13(20)8-6-12)30-18(22-14)23-17(28)19(9-3-2-4-10-19)26-11-21-24-25-26/h5-8,11H,2-4,9-10H2,1H3,(H,22,23,28).
What are the key properties of methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate?
methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate has a molecular weight of 430.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-2-[[1-(tetrazol-1-yl)cyclohexanecarbonyl]amino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 71708440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).