N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C16H22N4OS2 — CID 2501953

IUPACN-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)NCCCc2ccccc2)s1
InChIInChI=1S/C16H22N4OS2/c1-12(2)18-15-19-20-16(23-15)22-11-14(21)17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyFGKKWSSTMMDCOV-UHFFFAOYSA-N
MW350.51 g/mol
LogP3.20
Rot. Bonds9

About N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2501953) has the molecular formula C16H22N4OS2 and a molecular weight of 350.51 g/mol. Its IUPAC name is N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2501953
Molecular FormulaC16H22N4OS2
Molecular Weight350.51 g/mol
Exact Mass350.12
IUPAC NameN-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)NCCCc2ccccc2)s1
InChIInChI=1S/C16H22N4OS2/c1-12(2)18-15-19-20-16(23-15)22-11-14(21)17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyFGKKWSSTMMDCOV-UHFFFAOYSA-N
XLogP3.20
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 2644921
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentylacetamide
CID 40673546
ethyl 4-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]butanoate
CID 16516201
2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 2708769
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516206
2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2501659
N-propan-2-yl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516187
N-(1-benzylpiperidin-4-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16565177
N-ethyl-2-[[2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 17392032
2-[[5-[2-oxo-2-(propylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 55421644
N-benzyl-N-tert-butyl-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501628
2-[(5-anilino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 97087051

Frequently Asked Questions

What is the IUPAC name of N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2501953) is N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)Nc1nnc(SCC(=O)NCCCc2ccccc2)s1.
What is the InChIKey of N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is FGKKWSSTMMDCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS2/c1-12(2)18-15-19-20-16(23-15)22-11-14(21)17-10-6-9-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 350.51 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-phenylpropyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2501953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).