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

C17H16N4O2S — CID 133317518

IUPACmethyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2nc(-c3ccccc3)ns2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-17(22)19-14-9-7-12(8-10-14)11-18-16-20-15(21-24-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyNUOHQYKYYOYWTF-UHFFFAOYSA-N
MW340.41 g/mol
LogP4.00
Rot. Bonds5

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

methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate (PubChem CID 133317518) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate
PubChem CID133317518
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Namemethyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(CNc2nc(-c3ccccc3)ns2)cc1
InChIInChI=1S/C17H16N4O2S/c1-23-17(22)19-14-9-7-12(8-10-14)11-18-16-20-15(21-24-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,22)(H,18,20,21)
InChIKeyNUOHQYKYYOYWTF-UHFFFAOYSA-N
XLogP4.00
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 86875112
N-[(4-nitrophenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133319644
4-(acetamidomethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)benzamide
CID 86997275
N-[(3-methylphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133316558
1-phenyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
CID 10803880
methyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 803106
N-[4-[[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]phenyl]acetamide
CID 133370141
N-[3-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133310369
N-[(3-ethoxyphenyl)methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 133317329
2-(4-chlorophenyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)acetamide
CID 17013300
N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-phenyl-1,2,4-thiadiazol-5-amine
CID 86875113
(3-phenyl-1,2,4-thiadiazol-5-yl)carbamothioic S-acid
CID 135291997

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate (CID 133317518) is methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate is COC(=O)Nc1ccc(CNc2nc(-c3ccccc3)ns2)cc1.
What is the InChIKey of methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate?
The InChIKey is NUOHQYKYYOYWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-23-17(22)19-14-9-7-12(8-10-14)11-18-16-20-15(21-24-16)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,19,22)(H,18,20,21).
What are the key properties of methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate?
methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate has a molecular weight of 340.41 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[(3-phenyl-1,2,4-thiadiazol-5-yl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 133317518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).