N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide

C17H19N3O3S2 — CID 89236149

IUPACN-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)C1
InChIInChI=1S/C17H19N3O3S2/c1-2-16(21)19-13-6-5-11-20(12-13)25(22,23)17-9-8-15(24-17)14-7-3-4-10-18-14/h2-4,7-10,13H,1,5-6,11-12H2,(H,19,21)/t13-/m0/s1
InChIKeyXFSZMGMPTRTBKJ-ZDUSSCGKSA-N
MW377.49 g/mol
LogP2.27
Rot. Bonds5

About N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide

N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide (PubChem CID 89236149) has the molecular formula C17H19N3O3S2 and a molecular weight of 377.49 g/mol. Its IUPAC name is N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide
PubChem CID89236149
Molecular FormulaC17H19N3O3S2
Molecular Weight377.49 g/mol
Exact Mass377.09
IUPAC NameN-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)C1
InChIInChI=1S/C17H19N3O3S2/c1-2-16(21)19-13-6-5-11-20(12-13)25(22,23)17-9-8-15(24-17)14-7-3-4-10-18-14/h2-4,7-10,13H,1,5-6,11-12H2,(H,19,21)/t13-/m0/s1
InChIKeyXFSZMGMPTRTBKJ-ZDUSSCGKSA-N
XLogP2.27
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-(1,2-oxazol-5-yl)thiophen-2-yl]sulfonylazepan-3-yl]prop-2-enamide
CID 89238361
N-[5-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-2-yl]prop-2-enamide
CID 89238337
N-[1-[(6-phenoxy-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236222
1-(5-pyridin-2-ylthiophen-2-yl)sulfonyl-N-(6-tricyclo[5.3.1.03,9]undecanyl)piperidine-4-carboxamide
CID 71146746
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89239186
4-(hydroxymethyl)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-4-ol
CID 56754287
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-[[1-(5-phenylthiophen-2-yl)sulfonylpiperidin-4-yl]methyl]prop-2-enamide
CID 89238501
N-methyl-1-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]sulfonylpiperidin-3-amine;hydrochloride
CID 120714634
N-[1-[(6-morpholin-4-yl-3-pyridinyl)sulfonyl]azepan-3-yl]prop-2-enamide
CID 89236153
N-methyl-N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]cyclopropanecarboxamide
CID 89239014

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide?
The IUPAC name of N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide (CID 89236149) is N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide.
What is the SMILES notation for N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide?
The canonical SMILES for N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(-c3ccccn3)s2)C1.
What is the InChIKey of N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide?
The InChIKey is XFSZMGMPTRTBKJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19N3O3S2/c1-2-16(21)19-13-6-5-11-20(12-13)25(22,23)17-9-8-15(24-17)14-7-3-4-10-18-14/h2-4,7-10,13H,1,5-6,11-12H2,(H,19,21)/t13-/m0/s1.
What are the key properties of N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide?
N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide has a molecular weight of 377.49 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-(5-pyridin-2-ylthiophen-2-yl)sulfonylpiperidin-3-yl]prop-2-enamide is sourced from PubChem (CID 89236149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).