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

C12H13N3O3S — CID 666511

IUPACmethyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1
InChIInChI=1S/C12H13N3O3S/c1-17-9-5-3-8(4-6-9)7-10-14-15-11(19-10)13-12(16)18-2/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyKYAWILZYBBAMLG-UHFFFAOYSA-N
MW279.32 g/mol
LogP2.32
Rot. Bonds4

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

methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate (PubChem CID 666511) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate
PubChem CID666511
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Namemethyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate
SMILESCOC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1
InChIInChI=1S/C12H13N3O3S/c1-17-9-5-3-8(4-6-9)7-10-14-15-11(19-10)13-12(16)18-2/h3-6H,7H2,1-2H3,(H,13,15,16)
InChIKeyKYAWILZYBBAMLG-UHFFFAOYSA-N
XLogP2.32
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 692882
5-[(4-Methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 800231
5-[2-(3,4-Dimethoxyphenyl)ethyl]-1,3,4-thiadiazol-2-amine
CID 6486677
methyl N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 1382112
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 1405517
N-{5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl}pentanamide
CID 5925639
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 6243506
N-[5-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 5912559
N-{5-[2-(4-methoxyphenyl)ethyl]-1,3,4-thiadiazol-2-yl}methanesulfonamide
CID 6461687
2-methylpropyl [(2E)-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2(3H)-ylidene]carbamate
CID 665124
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-phenylsulfanylacetamide
CID 1077868
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester
CID 1385839

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The IUPAC name of methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate (CID 666511) is methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate.
What is the SMILES notation for methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The canonical SMILES for methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate is COC(=O)Nc1nnc(Cc2ccc(OC)cc2)s1.
What is the InChIKey of methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
The InChIKey is KYAWILZYBBAMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-17-9-5-3-8(4-6-9)7-10-14-15-11(19-10)13-12(16)18-2/h3-6H,7H2,1-2H3,(H,13,15,16).
What are the key properties of methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate?
methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate has a molecular weight of 279.32 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]carbamate is sourced from PubChem (CID 666511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).