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

C22H24N4O3S — CID 46327617

IUPACN-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(NC(=O)c3nnc(CC(C)C)s3)cc2)c1
InChIInChI=1S/C22H24N4O3S/c1-14(2)11-19-25-26-22(30-19)21(28)24-17-9-7-16(8-10-17)20(27)23-13-15-5-4-6-18(12-15)29-3/h4-10,12,14H,11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyARMVTVONFFOZBM-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.93
Rot. Bonds8

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

N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46327617) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID46327617
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1cccc(CNC(=O)c2ccc(NC(=O)c3nnc(CC(C)C)s3)cc2)c1
InChIInChI=1S/C22H24N4O3S/c1-14(2)11-19-25-26-22(30-19)21(28)24-17-9-7-16(8-10-17)20(27)23-13-15-5-4-6-18(12-15)29-3/h4-10,12,14H,11,13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyARMVTVONFFOZBM-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-[4-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46327604
N-[4-[(4-methoxyphenyl)methylcarbamoyl]phenyl]-5-[(3-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332692
N-(4-fluorophenyl)-5-[[2-[(3-methoxyphenyl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319932
N-[3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide
CID 46330006
5-N-[(3-fluorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353695
5-(phenoxymethyl)-N-[4-[(4-propan-2-yloxyphenyl)methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332642
N-[(3-methoxyphenyl)methyl]-5-(methylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80616034
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
N-benzyl-5-[(3-methoxyphenyl)methylsulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 49153601
N-[4-[(4-chlorophenyl)methylcarbamoyl]phenyl]-5-(phenoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332586
5-(2-methylpropyl)-N-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92870153

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide (CID 46327617) is N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is COc1cccc(CNC(=O)c2ccc(NC(=O)c3nnc(CC(C)C)s3)cc2)c1.
What is the InChIKey of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ARMVTVONFFOZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-14(2)11-19-25-26-22(30-19)21(28)24-17-9-7-16(8-10-17)20(27)23-13-15-5-4-6-18(12-15)29-3/h4-10,12,14H,11,13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide?
N-[4-[(3-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-[4-[(3-methoxyphenyl)methylcarbamoyl]phenyl]-5-(2-methylpropyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46327617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).