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

C12H13N3O5S2 — CID 139811080

IUPACmethyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2nnc(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C12H13N3O5S2/c1-19-11(16)13-8-3-5-9(6-4-8)20-7-10-14-15-12(21-10)22(2,17)18/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyBDWHLWUMLXFGMB-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.70
Rot. Bonds5

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

methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate (PubChem CID 139811080) has the molecular formula C12H13N3O5S2 and a molecular weight of 343.39 g/mol. Its IUPAC name is methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate
PubChem CID139811080
Molecular FormulaC12H13N3O5S2
Molecular Weight343.39 g/mol
Exact Mass343.03
IUPAC Namemethyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCc2nnc(S(C)(=O)=O)s2)cc1
InChIInChI=1S/C12H13N3O5S2/c1-19-11(16)13-8-3-5-9(6-4-8)20-7-10-14-15-12(21-10)22(2,17)18/h3-6H,7H2,1-2H3,(H,13,16)
InChIKeyBDWHLWUMLXFGMB-UHFFFAOYSA-N
XLogP1.70
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl N-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]carbamate
CID 47077529
methyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 110777023
N-[4-[(4-methoxy-5-methyl-1,3-thiazol-2-yl)methoxy]phenyl]acetamide
CID 86191153
1-(4-methoxyphenyl)-3-[5-[(4-propylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]urea
CID 1335305
methyl N-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]carbamate
CID 52688698
methyl N-[5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 2201221
1-(4-methylphenyl)-3-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]urea
CID 811272
2-[(4-chloro-2-methylphenoxy)methyl]-5-methylsulfonyl-1,3,4-thiadiazole
CID 159980397
methyl N-[4-(3,3-dimethoxypropoxy)phenyl]carbamate
CID 58941158
methyl N-[4-[(2-cyanophenyl)methoxy]phenyl]carbamate
CID 47059942
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
1-[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 1418502

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate (CID 139811080) is methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate is COC(=O)Nc1ccc(OCc2nnc(S(C)(=O)=O)s2)cc1.
What is the InChIKey of methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate?
The InChIKey is BDWHLWUMLXFGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S2/c1-19-11(16)13-8-3-5-9(6-4-8)20-7-10-14-15-12(21-10)22(2,17)18/h3-6H,7H2,1-2H3,(H,13,16).
What are the key properties of methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate?
methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate has a molecular weight of 343.39 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(5-methylsulfonyl-1,3,4-thiadiazol-2-yl)methoxy]phenyl]carbamate is sourced from PubChem (CID 139811080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).