2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

C19H23N5S2 — CID 9241580

IUPAC2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCC(c3nc4ccccc4s3)CC2)c1=S
InChIInChI=1S/C19H23N5S2/c1-3-10-23-14(2)21-24(19(23)25)13-22-11-8-15(9-12-22)18-20-16-6-4-5-7-17(16)26-18/h3-7,15H,1,8-13H2,2H3
InChIKeyBYGCRLCUHIOIOH-UHFFFAOYSA-N
MW385.56 g/mol
LogP4.36
Rot. Bonds5

About 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 9241580) has the molecular formula C19H23N5S2 and a molecular weight of 385.56 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID9241580
Molecular FormulaC19H23N5S2
Molecular Weight385.56 g/mol
Exact Mass385.14
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1c(C)nn(CN2CCC(c3nc4ccccc4s3)CC2)c1=S
InChIInChI=1S/C19H23N5S2/c1-3-10-23-14(2)21-24(19(23)25)13-22-11-8-15(9-12-22)18-20-16-6-4-5-7-17(16)26-18/h3-7,15H,1,8-13H2,2H3
InChIKeyBYGCRLCUHIOIOH-UHFFFAOYSA-N
XLogP4.36
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9279651
2-[1-[(5-phenyltetrazol-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 9450580
2-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-propyl-5-pyridin-4-yl-1,2,4-triazole-3-thione
CID 34890152
3-[[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole-2-thione
CID 34890128
2-[1-[(3-thiophen-3-ylpyrazol-1-yl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 56561910
5-methyl-2-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 27367901
1-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 9241597
4-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-ol
CID 110931478
2-[1-[(4-tert-butylphenyl)methyl]piperidin-4-yl]-1,3-benzothiazole
CID 3223430
7-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-3-prop-2-enyl-2-sulfanylidene-1H-quinazolin-4-one
CID 27782553
2-[[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 78820098
2-[1-[(3-methylpyrrolidin-3-yl)methyl]piperidin-4-yl]-1,3-benzothiazole;hydrochloride
CID 120897509

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 9241580) is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1c(C)nn(CN2CCC(c3nc4ccccc4s3)CC2)c1=S.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is BYGCRLCUHIOIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5S2/c1-3-10-23-14(2)21-24(19(23)25)13-22-11-8-15(9-12-22)18-20-16-6-4-5-7-17(16)26-18/h3-7,15H,1,8-13H2,2H3.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 385.56 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9241580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).