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

C16H21N3O2S — CID 89404155

IUPACpropan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate
SMILESCc1cc(Cc2nc(NC(=O)OC(C)C)cs2)c(C)cc1N
InChIInChI=1S/C16H21N3O2S/c1-9(2)21-16(20)19-14-8-22-15(18-14)7-12-5-11(4)13(17)6-10(12)3/h5-6,8-9H,7,17H2,1-4H3,(H,19,20)
InChIKeyZRXMWIAGRZJDPK-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.89
Rot. Bonds4

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

propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate (PubChem CID 89404155) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate
PubChem CID89404155
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Namepropan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate
SMILESCc1cc(Cc2nc(NC(=O)OC(C)C)cs2)c(C)cc1N
InChIInChI=1S/C16H21N3O2S/c1-9(2)21-16(20)19-14-8-22-15(18-14)7-12-5-11(4)13(17)6-10(12)3/h5-6,8-9H,7,17H2,1-4H3,(H,19,20)
InChIKeyZRXMWIAGRZJDPK-UHFFFAOYSA-N
XLogP3.89
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The IUPAC name of propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate (CID 89404155) is propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate is Cc1cc(Cc2nc(NC(=O)OC(C)C)cs2)c(C)cc1N.
What is the InChIKey of propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
The InChIKey is ZRXMWIAGRZJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9(2)21-16(20)19-14-8-22-15(18-14)7-12-5-11(4)13(17)6-10(12)3/h5-6,8-9H,7,17H2,1-4H3,(H,19,20).
What are the key properties of propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate?
propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate has a molecular weight of 319.43 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[(4-amino-2,5-dimethylphenyl)methyl]-1,3-thiazol-4-yl]carbamate is sourced from PubChem (CID 89404155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).