N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H22N4OS2 — CID 7798185

IUPACN-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)N[C@@H](C)CCc2ccccc2)s1
InChIInChI=1S/C17H22N4OS2/c1-3-11-18-16-20-21-17(24-16)23-12-15(22)19-13(2)9-10-14-7-5-4-6-8-14/h3-8,13H,1,9-12H2,2H3,(H,18,20)(H,19,22)/t13-/m0/s1
InChIKeyIMFIMUDZIRRGGF-ZDUSSCGKSA-N
MW362.52 g/mol
LogP3.37
Rot. Bonds10

About N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7798185) has the molecular formula C17H22N4OS2 and a molecular weight of 362.52 g/mol. Its IUPAC name is N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7798185
Molecular FormulaC17H22N4OS2
Molecular Weight362.52 g/mol
Exact Mass362.12
IUPAC NameN-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC=CCNc1nnc(SCC(=O)N[C@@H](C)CCc2ccccc2)s1
InChIInChI=1S/C17H22N4OS2/c1-3-11-18-16-20-21-17(24-16)23-12-15(22)19-13(2)9-10-14-7-5-4-6-8-14/h3-8,13H,1,9-12H2,2H3,(H,18,20)(H,19,22)/t13-/m0/s1
InChIKeyIMFIMUDZIRRGGF-ZDUSSCGKSA-N
XLogP3.37
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 25361105
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 97087051
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2696164
N-[(2R)-4-phenylbutan-2-yl]-2-(prop-2-enylamino)acetamide
CID 97170590
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9487498
(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8574021
N-naphthalen-1-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42014805
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55523310
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1-thiophen-2-ylethyl)acetamide
CID 78761496
N'-[(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8956974
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 9327039
N-[4-[ethyl(propan-2-yl)amino]phenyl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16517859

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7798185) is N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C=CCNc1nnc(SCC(=O)N[C@@H](C)CCc2ccccc2)s1.
What is the InChIKey of N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is IMFIMUDZIRRGGF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N4OS2/c1-3-11-18-16-20-21-17(24-16)23-12-15(22)19-13(2)9-10-14-7-5-4-6-8-14/h3-8,13H,1,9-12H2,2H3,(H,18,20)(H,19,22)/t13-/m0/s1.
What are the key properties of N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 362.52 g/mol, XLogP of 3.37, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7798185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).