2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate

C15H19N3O3S — CID 878377

IUPAC2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCc1ccc(OCc2nnc(NC(=O)OCC(C)C)s2)cc1
InChIInChI=1S/C15H19N3O3S/c1-10(2)8-21-15(19)16-14-18-17-13(22-14)9-20-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,16,18,19)
InChIKeyXRJDTHWPLJVPLQ-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.63
Rot. Bonds6

About 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate

2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 878377) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID878377
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Name2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCc1ccc(OCc2nnc(NC(=O)OCC(C)C)s2)cc1
InChIInChI=1S/C15H19N3O3S/c1-10(2)8-21-15(19)16-14-18-17-13(22-14)9-20-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,16,18,19)
InChIKeyXRJDTHWPLJVPLQ-UHFFFAOYSA-N
XLogP3.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 878377) is 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate is Cc1ccc(OCc2nnc(NC(=O)OCC(C)C)s2)cc1.
What is the InChIKey of 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is XRJDTHWPLJVPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-10(2)8-21-15(19)16-14-18-17-13(22-14)9-20-12-6-4-11(3)5-7-12/h4-7,10H,8-9H2,1-3H3,(H,16,18,19).
What are the key properties of 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 321.40 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 878377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).