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

C20H26N4O4S — CID 3856233

IUPACprop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCCCN3CCCC3=O)cs2)CC1
InChIInChI=1S/C20H26N4O4S/c1-2-13-28-20(27)24-11-6-15(7-12-24)19-22-16(14-29-19)18(26)21-8-4-10-23-9-3-5-17(23)25/h1,14-15H,3-13H2,(H,21,26)
InChIKeyRDLBMHLBNBAALJ-UHFFFAOYSA-N
MW418.52 g/mol
LogP1.83
Rot. Bonds7

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

prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3856233) has the molecular formula C20H26N4O4S and a molecular weight of 418.52 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3856233
Molecular FormulaC20H26N4O4S
Molecular Weight418.52 g/mol
Exact Mass418.17
IUPAC Nameprop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCCCN3CCCC3=O)cs2)CC1
InChIInChI=1S/C20H26N4O4S/c1-2-13-28-20(27)24-11-6-15(7-12-24)19-22-16(14-29-19)18(26)21-8-4-10-23-9-3-5-17(23)25/h1,14-15H,3-13H2,(H,21,26)
InChIKeyRDLBMHLBNBAALJ-UHFFFAOYSA-N
XLogP1.83
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 3685476
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
2-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 72894736
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-[[[4-(dimethylamino)benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3329151
prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4658161
prop-2-ynyl 4-[4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3817392
prop-2-ynyl 4-[4-[(2,6-dimethyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3867742
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-[3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3858151
prop-2-ynyl 4-[4-[[3-(1,3-oxazol-5-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3293054

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3856233) is prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)NCCCN3CCCC3=O)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is RDLBMHLBNBAALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S/c1-2-13-28-20(27)24-11-6-15(7-12-24)19-22-16(14-29-19)18(26)21-8-4-10-23-9-3-5-17(23)25/h1,14-15H,3-13H2,(H,21,26).
What are the key properties of prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 1.83, 7 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-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3856233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).