1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one

C18H26N4O2S — CID 166411246

IUPAC1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCCSCC2c2cnn(C)c2)C1
InChIInChI=1S/C18H26N4O2S/c1-3-17(23)21-7-4-6-14(12-21)18(24)22-8-5-9-25-13-16(22)15-10-19-20(2)11-15/h3,10-11,14,16H,1,4-9,12-13H2,2H3
InChIKeyFUKIWZWGXBJFDH-UHFFFAOYSA-N
MW362.50 g/mol
LogP1.85
Rot. Bonds3

About 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one

1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166411246) has the molecular formula C18H26N4O2S and a molecular weight of 362.50 g/mol. Its IUPAC name is 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID166411246
Molecular FormulaC18H26N4O2S
Molecular Weight362.50 g/mol
Exact Mass362.18
IUPAC Name1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCC(C(=O)N2CCCSCC2c2cnn(C)c2)C1
InChIInChI=1S/C18H26N4O2S/c1-3-17(23)21-7-4-6-14(12-21)18(24)22-8-5-9-25-13-16(22)15-10-19-20(2)11-15/h3,10-11,14,16H,1,4-9,12-13H2,2H3
InChIKeyFUKIWZWGXBJFDH-UHFFFAOYSA-N
XLogP1.85
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one (CID 166411246) is 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(C(=O)N2CCCSCC2c2cnn(C)c2)C1.
What is the InChIKey of 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is FUKIWZWGXBJFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2S/c1-3-17(23)21-7-4-6-14(12-21)18(24)22-8-5-9-25-13-16(22)15-10-19-20(2)11-15/h3,10-11,14,16H,1,4-9,12-13H2,2H3.
What are the key properties of 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one?
1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 362.50 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(1-methylpyrazol-4-yl)-1,4-thiazepane-4-carbonyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166411246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).