N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

C12H14N4O2S — CID 80616034

IUPACN-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)NCc2cccc(OC)c2)s1
InChIInChI=1S/C12H14N4O2S/c1-13-12-16-15-11(19-12)10(17)14-7-8-4-3-5-9(6-8)18-2/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyIGSJSJVHJANITJ-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.52
Rot. Bonds5

About N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide

N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 80616034) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
PubChem CID80616034
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC NameN-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
SMILESCNc1nnc(C(=O)NCc2cccc(OC)c2)s1
InChIInChI=1S/C12H14N4O2S/c1-13-12-16-15-11(19-12)10(17)14-7-8-4-3-5-9(6-8)18-2/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17)
InChIKeyIGSJSJVHJANITJ-UHFFFAOYSA-N
XLogP1.52
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 49153601
5-[(3-methoxyphenyl)methyl]-N-methyl-1,3,4-thiadiazol-2-amine
CID 13272863
5-bromo-N-[(3-methoxyphenyl)methyl]furan-2-carboxamide
CID 2539105
5-chloro-N-[(3-ethoxyphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 80625785
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
6-acetyl-N-[(3-methoxyphenyl)methyl]-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepine-2-carboxamide
CID 97442469
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
N'-[(3-methoxyphenyl)methyl]-N-methyloxamide
CID 2206408
4-amino-5-N-benzyl-3-N-[(3-methoxyphenyl)methyl]-1,2-thiazole-3,5-dicarboxamide
CID 53134282
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
5-bromo-N-[(3-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-amine
CID 64622633

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide (CID 80616034) is N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is CNc1nnc(C(=O)NCc2cccc(OC)c2)s1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IGSJSJVHJANITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-13-12-16-15-11(19-12)10(17)14-7-8-4-3-5-9(6-8)18-2/h3-6H,7H2,1-2H3,(H,13,16)(H,14,17).
What are the key properties of N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide?
N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 278.34 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 80616034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).