(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

C14H19N3O2S2 — CID 94800017

IUPAC(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESC=CCSCC(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1
InChIInChI=1S/C14H19N3O2S2/c1-2-7-20-10-12(18)17-6-3-4-11(9-17)13(19)16-14-15-5-8-21-14/h2,5,8,11H,1,3-4,6-7,9-10H2,(H,15,16,19)/t11-/m0/s1
InChIKeyCXUKZGZBJGULQX-NSHDSACASA-N
MW325.46 g/mol
LogP2.24
Rot. Bonds6

About (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide

(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (PubChem CID 94800017) has the molecular formula C14H19N3O2S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
PubChem CID94800017
Molecular FormulaC14H19N3O2S2
Molecular Weight325.46 g/mol
Exact Mass325.09
IUPAC Name(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
SMILESC=CCSCC(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1
InChIInChI=1S/C14H19N3O2S2/c1-2-7-20-10-12(18)17-6-3-4-11(9-17)13(19)16-14-15-5-8-21-14/h2,5,8,11H,1,3-4,6-7,9-10H2,(H,15,16,19)/t11-/m0/s1
InChIKeyCXUKZGZBJGULQX-NSHDSACASA-N
XLogP2.24
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 94638795
N-(6-methyl-2-pyridinyl)-1-(2-prop-2-enylsulfanylacetyl)piperidine-3-carboxamide
CID 51092310
1-[2-(4-methoxyphenoxy)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55811121
1-[2-(4-bromophenoxy)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55810706
(3R)-1-[2-(5-methyl-1,2-oxazol-3-yl)acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 97219682
(3S)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94638871
(3R)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94816093
1-[2-[(3,5-dimethylbenzoyl)amino]acetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55818678
1-[3-(prop-2-enylsulfamoyl)benzoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 55813122
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
(3R)-N-(1,3-thiazol-2-yl)-1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 94131967
(3S)-1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94131947

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide (CID 94800017) is (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is C=CCSCC(=O)N1CCC[C@H](C(=O)Nc2nccs2)C1.
What is the InChIKey of (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is CXUKZGZBJGULQX-NSHDSACASA-N. The full InChI is InChI=1S/C14H19N3O2S2/c1-2-7-20-10-12(18)17-6-3-4-11(9-17)13(19)16-14-15-5-8-21-14/h2,5,8,11H,1,3-4,6-7,9-10H2,(H,15,16,19)/t11-/m0/s1.
What are the key properties of (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide?
(3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 325.46 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-prop-2-enylsulfanylacetyl)-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 94800017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).