(2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

C22H26N4O2S2 — CID 39964361

IUPAC(2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)Sc1nnc(Nc2cccc(OC)c2)s1)c1ccccc1
InChIInChI=1S/C22H26N4O2S2/c1-4-16(17-9-6-5-7-10-17)14-23-20(27)15(2)29-22-26-25-21(30-22)24-18-11-8-12-19(13-18)28-3/h5-13,15-16H,4,14H2,1-3H3,(H,23,27)(H,24,25)/t15-,16-/m0/s1
InChIKeyGPQZWIPBQXEOOR-HOTGVXAUSA-N
MW442.61 g/mol
LogP5.08
Rot. Bonds10

About (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide

(2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (PubChem CID 39964361) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
PubChem CID39964361
Molecular FormulaC22H26N4O2S2
Molecular Weight442.61 g/mol
Exact Mass442.15
IUPAC Name(2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide
SMILESCC[C@@H](CNC(=O)[C@H](C)Sc1nnc(Nc2cccc(OC)c2)s1)c1ccccc1
InChIInChI=1S/C22H26N4O2S2/c1-4-16(17-9-6-5-7-10-17)14-23-20(27)15(2)29-22-26-25-21(30-22)24-18-11-8-12-19(13-18)28-3/h5-13,15-16H,4,14H2,1-3H3,(H,23,27)(H,24,25)/t15-,16-/m0/s1
InChIKeyGPQZWIPBQXEOOR-HOTGVXAUSA-N
XLogP5.08
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-acetylphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42981138
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-propan-2-ylphenyl)propanamide
CID 55424043
(2R)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 9327334
(2S)-N-(3-methoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8869369
(2R)-1-(4-ethoxyphenyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 7274817
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-phenylethyl)acetamide
CID 16518911
2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236234
N-[(2R)-butan-2-yl]-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2559260
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 2559367
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 8972480
(2R)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 8674207
(2R)-N-benzyl-2-[[5-(3-chloroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8675531

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The IUPAC name of (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide (CID 39964361) is (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide.
What is the SMILES notation for (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The canonical SMILES for (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is CC[C@@H](CNC(=O)[C@H](C)Sc1nnc(Nc2cccc(OC)c2)s1)c1ccccc1.
What is the InChIKey of (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
The InChIKey is GPQZWIPBQXEOOR-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-4-16(17-9-6-5-7-10-17)14-23-20(27)15(2)29-22-26-25-21(30-22)24-18-11-8-12-19(13-18)28-3/h5-13,15-16H,4,14H2,1-3H3,(H,23,27)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide?
(2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide has a molecular weight of 442.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-2-phenylbutyl]propanamide is sourced from PubChem (CID 39964361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).