5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C19H19N5O4S — CID 53100165

IUPAC5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccccc3)s2)c(OC)c1
InChIInChI=1S/C19H19N5O4S/c1-27-13-8-9-14(15(10-13)28-2)22-19(26)20-11-16-23-24-18(29-16)17(25)21-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,25)(H2,20,22,26)
InChIKeyQKMUWRZFQPMBBC-UHFFFAOYSA-N
MW413.46 g/mol
LogP3.13
Rot. Bonds7

About 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53100165) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID53100165
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Name5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccccc3)s2)c(OC)c1
InChIInChI=1S/C19H19N5O4S/c1-27-13-8-9-14(15(10-13)28-2)22-19(26)20-11-16-23-24-18(29-16)17(25)21-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,25)(H2,20,22,26)
InChIKeyQKMUWRZFQPMBBC-UHFFFAOYSA-N
XLogP3.13
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[(4-bromo-2-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100155
5-[[(2,4-dimethoxybenzoyl)amino]methyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53099787
5-N-[(2,5-dimethoxyphenyl)methyl]-2-N-phenyl-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353994
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
5-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53100082
5-[3-(2-methoxyanilino)-3-oxopropyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46354505
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
1-(2,4-dimethoxyphenyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 113214996
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36584053
N-(3-chlorophenyl)-5-[[[2-(4-methoxyphenoxy)acetyl]amino]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099856
5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359

Frequently Asked Questions

What is the IUPAC name of 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 53100165) is 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)NCc2nnc(C(=O)Nc3ccccc3)s2)c(OC)c1.
What is the InChIKey of 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is QKMUWRZFQPMBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-27-13-8-9-14(15(10-13)28-2)22-19(26)20-11-16-23-24-18(29-16)17(25)21-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3,(H,21,25)(H2,20,22,26).
What are the key properties of 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 413.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2,4-dimethoxyphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53100165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).