[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate

C22H22N6O2S — CID 122635615

IUPAC[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
SMILESCc1ccc(-c2cc(OC(=O)NCc3nccs3)cc(-n3nnnc3C(C)C)c2)cc1
InChIInChI=1S/C22H22N6O2S/c1-14(2)21-25-26-27-28(21)18-10-17(16-6-4-15(3)5-7-16)11-19(12-18)30-22(29)24-13-20-23-8-9-31-20/h4-12,14H,13H2,1-3H3,(H,24,29)
InChIKeyVYZQHPKHPLCOKI-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.51
Rot. Bonds6

About [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate

[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate (PubChem CID 122635615) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
PubChem CID122635615
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Name[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate
SMILESCc1ccc(-c2cc(OC(=O)NCc3nccs3)cc(-n3nnnc3C(C)C)c2)cc1
InChIInChI=1S/C22H22N6O2S/c1-14(2)21-25-26-27-28(21)18-10-17(16-6-4-15(3)5-7-16)11-19(12-18)30-22(29)24-13-20-23-8-9-31-20/h4-12,14H,13H2,1-3H3,(H,24,29)
InChIKeyVYZQHPKHPLCOKI-UHFFFAOYSA-N
XLogP4.51
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
The IUPAC name of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate (CID 122635615) is [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate.
What is the SMILES notation for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
The canonical SMILES for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate is Cc1ccc(-c2cc(OC(=O)NCc3nccs3)cc(-n3nnnc3C(C)C)c2)cc1.
What is the InChIKey of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
The InChIKey is VYZQHPKHPLCOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14(2)21-25-26-27-28(21)18-10-17(16-6-4-15(3)5-7-16)11-19(12-18)30-22(29)24-13-20-23-8-9-31-20/h4-12,14H,13H2,1-3H3,(H,24,29).
What are the key properties of [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate?
[3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate has a molecular weight of 434.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-5-(5-propan-2-yltetrazol-1-yl)phenyl] N-(1,3-thiazol-2-ylmethyl)carbamate is sourced from PubChem (CID 122635615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).