[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid

C16H21N3O2S — CID 90185420

IUPAC[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid
SMILESCc1cc(Cc2nc(N(C(=O)O)C(C)C)cs2)c(C)cc1N
InChIInChI=1S/C16H21N3O2S/c1-9(2)19(16(20)21)14-8-22-15(18-14)7-12-5-11(4)13(17)6-10(12)3/h5-6,8-9H,7,17H2,1-4H3,(H,20,21)
InChIKeySESCRTAPCVXWRV-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.83
Rot. Bonds4

About [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid

[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid (PubChem CID 90185420) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid.

Molecular Properties

Compound Name[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid
PubChem CID90185420
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid
SMILESCc1cc(Cc2nc(N(C(=O)O)C(C)C)cs2)c(C)cc1N
InChIInChI=1S/C16H21N3O2S/c1-9(2)19(16(20)21)14-8-22-15(18-14)7-12-5-11(4)13(17)6-10(12)3/h5-6,8-9H,7,17H2,1-4H3,(H,20,21)
InChIKeySESCRTAPCVXWRV-UHFFFAOYSA-N
XLogP3.83
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid?
The IUPAC name of [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid (CID 90185420) is [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid.
What is the SMILES notation for [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid?
The canonical SMILES for [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid is Cc1cc(Cc2nc(N(C(=O)O)C(C)C)cs2)c(C)cc1N.
What is the InChIKey of [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid?
The InChIKey is SESCRTAPCVXWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9(2)19(16(20)21)14-8-22-15(18-14)7-12-5-11(4)13(17)6-10(12)3/h5-6,8-9H,7,17H2,1-4H3,(H,20,21).
What are the key properties of [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid?
[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid has a molecular weight of 319.43 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]-propan-2-ylcarbamic acid is sourced from PubChem (CID 90185420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).