(1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol

C16H25N3S — CID 155373434

IUPAC(1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol
SMILESCC(C)c1cnn(C)c1/C(S)=C/C=C/C1CCCNC1
InChIInChI=1S/C16H25N3S/c1-12(2)14-11-18-19(3)16(14)15(20)8-4-6-13-7-5-9-17-10-13/h4,6,8,11-13,17,20H,5,7,9-10H2,1-3H3/b6-4+,15-8-
InChIKeyLMQFRYLRUJSDAB-JZOQAJJYSA-N
MW291.46 g/mol
LogP3.37
Rot. Bonds4

About (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol

(1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol (PubChem CID 155373434) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol
PubChem CID155373434
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name(1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol
SMILESCC(C)c1cnn(C)c1/C(S)=C/C=C/C1CCCNC1
InChIInChI=1S/C16H25N3S/c1-12(2)14-11-18-19(3)16(14)15(20)8-4-6-13-7-5-9-17-10-13/h4,6,8,11-13,17,20H,5,7,9-10H2,1-3H3/b6-4+,15-8-
InChIKeyLMQFRYLRUJSDAB-JZOQAJJYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol with MolForge

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Related Compounds

3-[(E)-3-methylbut-1-enyl]piperidine
CID 126845322
2-piperidin-3-ylethenol
CID 143898593
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CID 103981520
(3S)-3-(4-propan-2-yl-1H-pyrazol-5-yl)piperidine
CID 96623523
3-(5-methoxy-1-methylpyrazol-4-yl)piperidine
CID 82606364
5-chloro-1-methyl-N-piperidin-3-ylpyrazole-4-carboxamide
CID 115044845
2-cyclobutyl-1-(1,5-dimethylpyrazol-4-yl)ethanol
CID 105100749
methyl 1-methyl-4-(1-piperidin-3-yltriazol-4-yl)pyrazole-5-carboxylate;2,2,2-trifluoroacetic acid
CID 167917945
1,5-dimethyl-4-pyrrolidin-3-ylpyrazole
CID 79583940
N-[(2E,4Z)-4-chloro-5-(4-chloro-1-methylpyrazol-5-yl)-2-methylhepta-2,4,6-trienyl]piperidin-3-amine
CID 126517484
(4-chloro-1-propan-2-ylpyrazol-5-yl)-piperidin-3-ylmethanone
CID 114668061
[4-(1-methylpyrazolo[3,4-b]pyridin-5-yl)phenyl]-piperidin-3-ylmethanol
CID 167893520

Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol?
The IUPAC name of (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol (CID 155373434) is (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol.
What is the SMILES notation for (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol?
The canonical SMILES for (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol is CC(C)c1cnn(C)c1/C(S)=C/C=C/C1CCCNC1.
What is the InChIKey of (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol?
The InChIKey is LMQFRYLRUJSDAB-JZOQAJJYSA-N. The full InChI is InChI=1S/C16H25N3S/c1-12(2)14-11-18-19(3)16(14)15(20)8-4-6-13-7-5-9-17-10-13/h4,6,8,11-13,17,20H,5,7,9-10H2,1-3H3/b6-4+,15-8-.
What are the key properties of (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol?
(1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol has a molecular weight of 291.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-1-(1-methyl-4-propan-2-ylpyrazol-5-yl)-4-piperidin-3-ylbuta-1,3-diene-1-thiol is sourced from PubChem (CID 155373434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).