N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C22H24N4O2S2 — CID 92867960

IUPACN-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CSCC(=O)NC[C@@H](C)c3ccccc3)s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-15-8-10-18(11-9-15)24-21(28)22-26-25-20(30-22)14-29-13-19(27)23-12-16(2)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyPSFWLFZDHCKEBO-MRXNPFEDSA-N
MW440.59 g/mol
LogP4.25
Rot. Bonds9

About N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92867960) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92867960
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC NameN-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(NC(=O)c2nnc(CSCC(=O)NC[C@@H](C)c3ccccc3)s2)cc1
InChIInChI=1S/C22H24N4O2S2/c1-15-8-10-18(11-9-15)24-21(28)22-26-25-20(30-22)14-29-13-19(27)23-12-16(2)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1
InChIKeyPSFWLFZDHCKEBO-MRXNPFEDSA-N
XLogP4.25
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867971
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
N-(2-methylphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319675
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319501
N-(4-methylphenyl)-5-[(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46518507
N-(4-methoxyphenyl)-5-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867948
N-(4-methylphenyl)-5-[[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319449
N-(3-fluorophenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319630
5-[[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92867992
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
CID 46319710

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 92867960) is N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(NC(=O)c2nnc(CSCC(=O)NC[C@@H](C)c3ccccc3)s2)cc1.
What is the InChIKey of N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is PSFWLFZDHCKEBO-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-15-8-10-18(11-9-15)24-21(28)22-26-25-20(30-22)14-29-13-19(27)23-12-16(2)17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,23,27)(H,24,28)/t16-/m1/s1.
What are the key properties of N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 440.59 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92867960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).