prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

C20H19ClN4O4S — CID 4658161

IUPACprop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccc(Cl)c3)cs2)CC1
InChIInChI=1S/C20H19ClN4O4S/c1-2-10-29-20(28)25-8-6-13(7-9-25)19-22-16(12-30-19)18(27)24-23-17(26)14-4-3-5-15(21)11-14/h1,3-5,11-13H,6-10H2,(H,23,26)(H,24,27)
InChIKeyYLNVGVOAQGSXPD-UHFFFAOYSA-N
MW446.92 g/mol
LogP2.82
Rot. Bonds4

About prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate

prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 4658161) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID4658161
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Nameprop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccc(Cl)c3)cs2)CC1
InChIInChI=1S/C20H19ClN4O4S/c1-2-10-29-20(28)25-8-6-13(7-9-25)19-22-16(12-30-19)18(27)24-23-17(26)14-4-3-5-15(21)11-14/h1,3-5,11-13H,6-10H2,(H,23,26)(H,24,27)
InChIKeyYLNVGVOAQGSXPD-UHFFFAOYSA-N
XLogP2.82
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3459681
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-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3385715
prop-2-ynyl 4-[4-[[3-(1,3-oxazol-5-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3293054
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-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4999351
prop-2-ynyl 4-[4-(4-ethoxycarbonylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3691311
prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3701083
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
prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3293058
prop-2-ynyl 4-[4-[3-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3856233

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 4658161) is prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccc(Cl)c3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is YLNVGVOAQGSXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-2-10-29-20(28)25-8-6-13(7-9-25)19-22-16(12-30-19)18(27)24-23-17(26)14-4-3-5-15(21)11-14/h1,3-5,11-13H,6-10H2,(H,23,26)(H,24,27).
What are the key properties of prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 446.92 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 4658161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).