(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C20H26N4OS2 — CID 8574021

IUPAC(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESC=CCNc1nnc(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C20H26N4OS2/c1-3-11-21-19-22-23-20(27-19)26-15(2)18(25)24-12-9-17(10-13-24)14-16-7-5-4-6-8-16/h3-8,15,17H,1,9-14H2,2H3,(H,21,22)/t15-/m1/s1
InChIKeyFUZVFLCOQLFJNR-OAHLLOKOSA-N
MW402.59 g/mol
LogP4.10
Rot. Bonds8

About (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 8574021) has the molecular formula C20H26N4OS2 and a molecular weight of 402.59 g/mol. Its IUPAC name is (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID8574021
Molecular FormulaC20H26N4OS2
Molecular Weight402.59 g/mol
Exact Mass402.15
IUPAC Name(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESC=CCNc1nnc(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)s1
InChIInChI=1S/C20H26N4OS2/c1-3-11-21-19-22-23-20(27-19)26-15(2)18(25)24-12-9-17(10-13-24)14-16-7-5-4-6-8-16/h3-8,15,17H,1,9-14H2,2H3,(H,21,22)/t15-/m1/s1
InChIKeyFUZVFLCOQLFJNR-OAHLLOKOSA-N
XLogP4.10
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-benzylpiperidin-1-yl)-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 46625957
2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylpropan-1-one
CID 42897337
1-morpholin-4-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 16517808
N-(1-benzylpyrrolidin-3-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 55523310
N'-[(2R)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8956974
(2R)-N-benzyl-N-tert-butyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8573983
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053
(2S)-2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 9327407
1-(4-benzylpiperidin-1-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51073687
N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798185
2-[2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,3-thiazol-5-yl]acetamide
CID 24589923
(2S)-N-cyclopropyl-2-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8603173

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 8574021) is (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is C=CCNc1nnc(S[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)s1.
What is the InChIKey of (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is FUZVFLCOQLFJNR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26N4OS2/c1-3-11-21-19-22-23-20(27-19)26-15(2)18(25)24-12-9-17(10-13-24)14-16-7-5-4-6-8-16/h3-8,15,17H,1,9-14H2,2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 402.59 g/mol, XLogP of 4.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 8574021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).