5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

C22H24N4O3S — CID 92871915

IUPAC5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCc1nnc(C(=O)Nc2cccc(C(=O)N[C@@H](C)CCc3ccccc3)c2)s1
InChIInChI=1S/C22H24N4O3S/c1-15(11-12-16-7-4-3-5-8-16)23-20(27)17-9-6-10-18(13-17)24-21(28)22-26-25-19(30-22)14-29-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyCODPUEJEFJTGTE-HNNXBMFYSA-N
MW424.53 g/mol
LogP3.69
Rot. Bonds9

About 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide

5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871915) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871915
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOCc1nnc(C(=O)Nc2cccc(C(=O)N[C@@H](C)CCc3ccccc3)c2)s1
InChIInChI=1S/C22H24N4O3S/c1-15(11-12-16-7-4-3-5-8-16)23-20(27)17-9-6-10-18(13-17)24-21(28)22-26-25-19(30-22)14-29-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1
InChIKeyCODPUEJEFJTGTE-HNNXBMFYSA-N
XLogP3.69
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-methylpropyl)-N-[3-(4-phenylbutan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330011
N-[3-(butan-2-ylcarbamoyl)phenyl]-5-(methoxymethyl)-1,3,4-thiadiazole-2-carboxamide
CID 46332367
5-(methoxymethyl)-N-[3-[[(1R)-2-methyl-1-thiophen-2-ylpropyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871920
5-(methoxymethyl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332364
N-(3-chlorophenyl)-5-[4-oxo-4-[[(2S)-4-phenylbutan-2-yl]amino]butyl]-1,3,4-thiadiazole-2-carboxamide
CID 92868165
5-[(3,5-dimethylphenoxy)methyl]-N-[3-(propan-2-ylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332344
5-(2-methylpropyl)-N-[3-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871077
5-[(4-methylphenoxy)methyl]-N-[3-(1-phenylethylcarbamoyl)phenyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332497
3-(2-ethylbutanoylamino)-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 1241661
3-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2900387
3-bromo-N-[(2S)-4-phenylbutan-2-yl]benzamide
CID 880257
3-bromo-N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 2946068

Frequently Asked Questions

What is the IUPAC name of 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871915) is 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is COCc1nnc(C(=O)Nc2cccc(C(=O)N[C@@H](C)CCc3ccccc3)c2)s1.
What is the InChIKey of 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is CODPUEJEFJTGTE-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15(11-12-16-7-4-3-5-8-16)23-20(27)17-9-6-10-18(13-17)24-21(28)22-26-25-19(30-22)14-29-2/h3-10,13,15H,11-12,14H2,1-2H3,(H,23,27)(H,24,28)/t15-/m0/s1.
What are the key properties of 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide?
5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(methoxymethyl)-N-[3-[[(2S)-4-phenylbutan-2-yl]carbamoyl]phenyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).