prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

C19H21N3O3S2 — CID 3385715

IUPACprop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCCc3cccs3)cs2)CC1
InChIInChI=1S/C19H21N3O3S2/c1-2-11-25-19(24)22-9-6-14(7-10-22)18-21-16(13-27-18)17(23)20-8-5-15-4-3-12-26-15/h1,3-4,12-14H,5-11H2,(H,20,23)
InChIKeyJQSFDFNWCOKPQK-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.13
Rot. Bonds6

About prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate

prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3385715) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3385715
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Nameprop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCCc3cccs3)cs2)CC1
InChIInChI=1S/C19H21N3O3S2/c1-2-11-25-19(24)22-9-6-14(7-10-22)18-21-16(13-27-18)17(23)20-8-5-15-4-3-12-26-15/h1,3-4,12-14H,5-11H2,(H,20,23)
InChIKeyJQSFDFNWCOKPQK-UHFFFAOYSA-N
XLogP3.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 4657597
2-[1-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 3685355
prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3856233
prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3293058
prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4999351
prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3459681
2-[1-[2-(cyclohexen-1-yl)ethylcarbamoyl]piperidin-4-yl]-N-(2-thiophen-2-ylethyl)-1,3-thiazole-4-carboxamide
CID 3875929
prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4658161
prop-2-ynyl 4-[4-[[[4-(dimethylamino)benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3329151
prop-2-ynyl 4-[4-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3860060
prop-2-ynyl 4-[4-(2,6-dimethylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3792950
prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4236976

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3385715) is prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)NCCc3cccs3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JQSFDFNWCOKPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-2-11-25-19(24)22-9-6-14(7-10-22)18-21-16(13-27-18)17(23)20-8-5-15-4-3-12-26-15/h1,3-4,12-14H,5-11H2,(H,20,23).
What are the key properties of prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 403.53 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3385715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).