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

C18H21N5S2 — CID 9279651

IUPAC2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN2CCC[C@H](c3nc4ccccc4s3)C2)c1=S
InChIInChI=1S/C18H21N5S2/c1-2-9-22-12-19-23(18(22)24)13-21-10-5-6-14(11-21)17-20-15-7-3-4-8-16(15)25-17/h2-4,7-8,12,14H,1,5-6,9-11,13H2/t14-/m0/s1
InChIKeyPLEFROAGJIHUOV-AWEZNQCLSA-N
MW371.54 g/mol
LogP4.05
Rot. Bonds5

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

2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (PubChem CID 9279651) has the molecular formula C18H21N5S2 and a molecular weight of 371.54 g/mol. Its IUPAC name is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.

Molecular Properties

Compound Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
PubChem CID9279651
Molecular FormulaC18H21N5S2
Molecular Weight371.54 g/mol
Exact Mass371.12
IUPAC Name2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
SMILESC=CCn1cnn(CN2CCC[C@H](c3nc4ccccc4s3)C2)c1=S
InChIInChI=1S/C18H21N5S2/c1-2-9-22-12-19-23(18(22)24)13-21-10-5-6-14(11-21)17-20-15-7-3-4-8-16(15)25-17/h2-4,7-8,12,14H,1,5-6,9-11,13H2/t14-/m0/s1
InChIKeyPLEFROAGJIHUOV-AWEZNQCLSA-N
XLogP4.05
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 54.05
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-[[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9241580
3-[1-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-3-yl]propanamide
CID 9279698
2-[(3R)-1-benzylpiperidin-3-yl]-1,3-benzothiazole
CID 9388635
1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4,6-dimethyl-2-sulfanylidenepyridine-3-carbonitrile
CID 9170807
(2R)-3-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylpropanenitrile
CID 8652238
1-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-ethyl-4-methylpiperidine-2,6-dione
CID 9279657
2-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 9388649
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
(3S)-3-(1,3-benzothiazol-2-yl)-N-ethylpiperidine-1-carbothioamide
CID 8679090
3-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-8-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 9244912
ethyl 4-[2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 9389528

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The IUPAC name of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione (CID 9279651) is 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione.
What is the SMILES notation for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The canonical SMILES for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is C=CCn1cnn(CN2CCC[C@H](c3nc4ccccc4s3)C2)c1=S.
What is the InChIKey of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
The InChIKey is PLEFROAGJIHUOV-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N5S2/c1-2-9-22-12-19-23(18(22)24)13-21-10-5-6-14(11-21)17-20-15-7-3-4-8-16(15)25-17/h2-4,7-8,12,14H,1,5-6,9-11,13H2/t14-/m0/s1.
What are the key properties of 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione?
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione has a molecular weight of 371.54 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione is sourced from PubChem (CID 9279651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).