N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

C22H26N4O2S2 — CID 92868206

IUPACN-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CCCC(=O)N[C@H](c2cccs2)C(C)C)s1
InChIInChI=1S/C22H26N4O2S2/c1-14(2)20(17-10-7-13-29-17)24-18(27)11-6-12-19-25-26-22(30-19)21(28)23-16-9-5-4-8-15(16)3/h4-5,7-10,13-14,20H,6,11-12H2,1-3H3,(H,23,28)(H,24,27)/t20-/m0/s1
InChIKeyMWGWAPYWSPPXJW-FQEVSTJZSA-N
MW442.61 g/mol
LogP5.00
Rot. Bonds9

About N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92868206) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92868206
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC NameN-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CCCC(=O)N[C@H](c2cccs2)C(C)C)s1
InChIInChI=1S/C22H26N4O2S2/c1-14(2)20(17-10-7-13-29-17)24-18(27)11-6-12-19-25-26-22(30-19)21(28)23-16-9-5-4-8-15(16)3/h4-5,7-10,13-14,20H,6,11-12H2,1-3H3,(H,23,28)(H,24,27)/t20-/m0/s1
InChIKeyMWGWAPYWSPPXJW-FQEVSTJZSA-N
XLogP5.00
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylphenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868203
5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320386
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
5-[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320360
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320373
5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320353
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320405
5-[4-[[(2S)-butan-2-yl]amino]-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92868180
5-[4-oxo-4-(1-phenylethylamino)butyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320299
5-[4-(butan-2-ylamino)-4-oxobutyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46320280
N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 75177584
5-[3-(4-chloroanilino)-3-oxopropyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354763

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (CID 92868206) is N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(CCCC(=O)N[C@H](c2cccs2)C(C)C)s1.
What is the InChIKey of N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MWGWAPYWSPPXJW-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-14(2)20(17-10-7-13-29-17)24-18(27)11-6-12-19-25-26-22(30-19)21(28)23-16-9-5-4-8-15(16)3/h4-5,7-10,13-14,20H,6,11-12H2,1-3H3,(H,23,28)(H,24,27)/t20-/m0/s1.
What are the key properties of N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 442.61 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-[4-[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92868206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).