1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C18H24N5OS2+ — CID 7798402

IUPAC1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1
InChIInChI=1S/C18H23N5OS2/c1-2-8-19-17-20-21-18(26-17)25-14-16(24)23-11-9-22(10-12-23)13-15-6-4-3-5-7-15/h2-7H,1,8-14H2,(H,19,20)/p+1
InChIKeyBVSVBDKYNUBFLG-UHFFFAOYSA-O
MW390.56 g/mol
LogP1.16
Rot. Bonds8

About 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 7798402) has the molecular formula C18H24N5OS2+ and a molecular weight of 390.56 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID7798402
Molecular FormulaC18H24N5OS2+
Molecular Weight390.56 g/mol
Exact Mass390.14
IUPAC Name1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESC=CCNc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1
InChIInChI=1S/C18H23N5OS2/c1-2-8-19-17-20-21-18(26-17)25-14-16(24)23-11-9-22(10-12-23)13-15-6-4-3-5-7-15/h2-7H,1,8-14H2,(H,19,20)/p+1
InChIKeyBVSVBDKYNUBFLG-UHFFFAOYSA-O
XLogP1.16
TPSA62.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 51.16
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

1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9379648
1-(2,3-dihydroindol-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7798201
1-[(3R)-3-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7426655
N-[(2S)-4-phenylbutan-2-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7798185
1-[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 25396881
1-(4-benzylpiperazin-4-ium-1-yl)-2-quinolin-2-ylsulfanylethanone
CID 7755413
(2R)-1-(4-benzylpiperidin-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
CID 8574021
N-[5-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide;hydrochloride
CID 171151142
N-naphthalen-1-yl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42014805
1-phenyl-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanol
CID 47117509
1-(2,5-difluorophenyl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 7797556
2-[4-[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]piperazin-1-ium-1-yl]-N-propan-2-ylacetamide
CID 9379590

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 7798402) is 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is C=CCNc1nnc(SCC(=O)N2CC[NH+](Cc3ccccc3)CC2)s1.
What is the InChIKey of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is BVSVBDKYNUBFLG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H23N5OS2/c1-2-8-19-17-20-21-18(26-17)25-14-16(24)23-11-9-22(10-12-23)13-15-6-4-3-5-7-15/h2-7H,1,8-14H2,(H,19,20)/p+1.
What are the key properties of 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 390.56 g/mol, XLogP of 1.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-4-ium-1-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 7798402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).