[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate

C30H32N2O2S — CID 89449209

IUPAC[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate
SMILESCCC(CC)c1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H32N2O2S/c1-5-22(6-2)24-12-14-25(15-13-24)26-16-18-27(19-17-26)29-28(20(3)32-35-29)31-30(33)34-21(4)23-10-8-7-9-11-23/h7-19,21-22H,5-6H2,1-4H3,(H,31,33)/t21-/m1/s1
InChIKeyHQJQCRKIJDKZTK-OAQYLSRUSA-N
MW484.67 g/mol
LogP9.00
Rot. Bonds8

About [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate

[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate (PubChem CID 89449209) has the molecular formula C30H32N2O2S and a molecular weight of 484.67 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate
PubChem CID89449209
Molecular FormulaC30H32N2O2S
Molecular Weight484.67 g/mol
Exact Mass484.22
IUPAC Name[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate
SMILESCCC(CC)c1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H32N2O2S/c1-5-22(6-2)24-12-14-25(15-13-24)26-16-18-27(19-17-26)29-28(20(3)32-35-29)31-30(33)34-21(4)23-10-8-7-9-11-23/h7-19,21-22H,5-6H2,1-4H3,(H,31,33)/t21-/m1/s1
InChIKeyHQJQCRKIJDKZTK-OAQYLSRUSA-N
XLogP9.00
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.67
LogP ≤ 59.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate?
The IUPAC name of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate (CID 89449209) is [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate.
What is the SMILES notation for [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate?
The canonical SMILES for [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate is CCC(CC)c1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3)cc2)cc1.
What is the InChIKey of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate?
The InChIKey is HQJQCRKIJDKZTK-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H32N2O2S/c1-5-22(6-2)24-12-14-25(15-13-24)26-16-18-27(19-17-26)29-28(20(3)32-35-29)31-30(33)34-21(4)23-10-8-7-9-11-23/h7-19,21-22H,5-6H2,1-4H3,(H,31,33)/t21-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate?
[(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate has a molecular weight of 484.67 g/mol, XLogP of 9.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] N-[3-methyl-5-[4-(4-pentan-3-ylphenyl)phenyl]-1,2-thiazol-4-yl]carbamate is sourced from PubChem (CID 89449209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).