N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C18H20N6O2S2 — CID 46319695

IUPACN-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CSCC(=O)NCc2cn[nH]c2C)s1
InChIInChI=1S/C18H20N6O2S2/c1-11-5-3-4-6-14(11)21-17(26)18-24-23-16(28-18)10-27-9-15(25)19-7-13-8-20-22-12(13)2/h3-6,8H,7,9-10H2,1-2H3,(H,19,25)(H,20,22)(H,21,26)
InChIKeyDTFODTXOIRUANG-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.68
Rot. Bonds8

About N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319695) has the molecular formula C18H20N6O2S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319695
Molecular FormulaC18H20N6O2S2
Molecular Weight416.53 g/mol
Exact Mass416.11
IUPAC NameN-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CSCC(=O)NCc2cn[nH]c2C)s1
InChIInChI=1S/C18H20N6O2S2/c1-11-5-3-4-6-14(11)21-17(26)18-24-23-16(28-18)10-27-9-15(25)19-7-13-8-20-22-12(13)2/h3-6,8H,7,9-10H2,1-2H3,(H,19,25)(H,20,22)(H,21,26)
InChIKeyDTFODTXOIRUANG-UHFFFAOYSA-N
XLogP2.68
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319709
5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92867992
N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319675
5-[[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319687
N-(4-fluorophenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethoxy]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319944
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
2-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569662
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-thiophen-2-ylsulfanylacetamide
CID 54896479
5-[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320360
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320386

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46319695) is N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(CSCC(=O)NCc2cn[nH]c2C)s1.
What is the InChIKey of N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DTFODTXOIRUANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2S2/c1-11-5-3-4-6-14(11)21-17(26)18-24-23-16(28-18)10-27-9-15(25)19-7-13-8-20-22-12(13)2/h3-6,8H,7,9-10H2,1-2H3,(H,19,25)(H,20,22)(H,21,26).
What are the key properties of N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 416.53 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-[[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).