N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide

C22H24N4O3S — CID 46330006

IUPACN-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cccc(NC(=O)c2nnc(CC(C)C)s2)c1
InChIInChI=1S/C22H24N4O3S/c1-14(2)11-19-25-26-22(30-19)21(28)24-17-9-6-8-15(12-17)20(27)23-13-16-7-4-5-10-18(16)29-3/h4-10,12,14H,11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyIBJZOKMBOHAZTA-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.93
Rot. Bonds8

About N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide

N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330006) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46330006
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccccc1CNC(=O)c1cccc(NC(=O)c2nnc(CC(C)C)s2)c1
InChIInChI=1S/C22H24N4O3S/c1-14(2)11-19-25-26-22(30-19)21(28)24-17-9-6-8-15(12-17)20(27)23-13-16-7-4-5-10-18(16)29-3/h4-10,12,14H,11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyIBJZOKMBOHAZTA-UHFFFAOYSA-N
XLogP3.93
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[(3-fluorophenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330036
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330011
N-[3-[(2-fluorophenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332296
N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46327617
N-[4-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332663
N-[3-(cyclopentylcarbamoyl)phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46329982
5-(2-methylpropyl)-N-[3-(3-pyrrolidin-1-ylpropylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330025
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
N-[3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330018
3-N-(3,4-dimethylphenyl)-1-N-[(2-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109054817
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 46330006) is N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccccc1CNC(=O)c1cccc(NC(=O)c2nnc(CC(C)C)s2)c1.
What is the InChIKey of N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is IBJZOKMBOHAZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14(2)11-19-25-26-22(30-19)21(28)24-17-9-6-8-15(12-17)20(27)23-13-16-7-4-5-10-18(16)29-3/h4-10,12,14H,11,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).