N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide

C18H27N5O4S — CID 166421509

IUPACN-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(CC(=O)NC2CCN(S(=O)(=O)c3cnn(CC)c3)CC2)C1
InChIInChI=1S/C18H27N5O4S/c1-3-18(25)21-11-14(12-21)9-17(24)20-15-5-7-23(8-6-15)28(26,27)16-10-19-22(4-2)13-16/h3,10,13-15H,1,4-9,11-12H2,2H3,(H,20,24)
InChIKeyZJGOCWKFCNYCJV-UHFFFAOYSA-N
MW409.51 g/mol
LogP0.21
Rot. Bonds7

About N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide

N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide (PubChem CID 166421509) has the molecular formula C18H27N5O4S and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide
PubChem CID166421509
Molecular FormulaC18H27N5O4S
Molecular Weight409.51 g/mol
Exact Mass409.18
IUPAC NameN-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide
SMILESC=CC(=O)N1CC(CC(=O)NC2CCN(S(=O)(=O)c3cnn(CC)c3)CC2)C1
InChIInChI=1S/C18H27N5O4S/c1-3-18(25)21-11-14(12-21)9-17(24)20-15-5-7-23(8-6-15)28(26,27)16-10-19-22(4-2)13-16/h3,10,13-15H,1,4-9,11-12H2,2H3,(H,20,24)
InChIKeyZJGOCWKFCNYCJV-UHFFFAOYSA-N
XLogP0.21
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate
CID 46967029
2-[4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510969
(1R,2R,9S)-11-[4-(1-ethylpyrazol-4-yl)sulfonylpiperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110195686
N-cyclohexyl-3-[(3S)-1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-1,2-oxazole-5-carboxamide
CID 92590162
N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712002
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-N-cyclopropylacetamide
CID 46294933
N-[(3S,4R)-1-(1-ethylpyrazol-4-yl)sulfonyl-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70755633
2-[4-[(3S)-3-hydroxypyrrolidin-1-yl]sulfonylpyrazol-1-yl]acetic acid
CID 94895656
1-[2-(1-ethylpyrazol-4-yl)morpholin-4-yl]prop-2-en-1-one
CID 126841376
N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-3-piperidin-4-ylbutanamide;hydrochloride
CID 119801204
1-(2-chloroethyl)-4-(3-ethylpyrrolidin-1-yl)sulfonylpyrazole
CID 113419392
2-(1-acetylpiperidin-4-yl)-N-(1-ethylpyrazol-4-yl)acetamide
CID 92631853

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide?
The IUPAC name of N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide (CID 166421509) is N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide.
What is the SMILES notation for N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide?
The canonical SMILES for N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide is C=CC(=O)N1CC(CC(=O)NC2CCN(S(=O)(=O)c3cnn(CC)c3)CC2)C1.
What is the InChIKey of N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide?
The InChIKey is ZJGOCWKFCNYCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O4S/c1-3-18(25)21-11-14(12-21)9-17(24)20-15-5-7-23(8-6-15)28(26,27)16-10-19-22(4-2)13-16/h3,10,13-15H,1,4-9,11-12H2,2H3,(H,20,24).
What are the key properties of N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide?
N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide has a molecular weight of 409.51 g/mol, XLogP of 0.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide is sourced from PubChem (CID 166421509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).