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

C19H19N5O4S — CID 3459681

IUPACprop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccnc3)cs2)CC1
InChIInChI=1S/C19H19N5O4S/c1-2-10-28-19(27)24-8-5-13(6-9-24)18-21-15(12-29-18)17(26)23-22-16(25)14-4-3-7-20-11-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,22,25)(H,23,26)
InChIKeyWPGWKZMGXORVIW-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.56
Rot. Bonds4

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

prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3459681) has the molecular formula C19H19N5O4S and a molecular weight of 413.46 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3459681
Molecular FormulaC19H19N5O4S
Molecular Weight413.46 g/mol
Exact Mass413.12
IUPAC Nameprop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccnc3)cs2)CC1
InChIInChI=1S/C19H19N5O4S/c1-2-10-28-19(27)24-8-5-13(6-9-24)18-21-15(12-29-18)17(26)23-22-16(25)14-4-3-7-20-11-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,22,25)(H,23,26)
InChIKeyWPGWKZMGXORVIW-UHFFFAOYSA-N
XLogP1.56
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[(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
2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3699076
prop-2-ynyl 4-[4-(2-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3385715
2-[1-[2-(2-chlorophenoxy)-2-methylpropanoyl]piperidin-4-yl]-N'-(pyridine-3-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3807476
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-[[3-(1,3-oxazol-5-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3293054
prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3701083
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-(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-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3459681) is prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)NNC(=O)c3cccnc3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is WPGWKZMGXORVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O4S/c1-2-10-28-19(27)24-8-5-13(6-9-24)18-21-15(12-29-18)17(26)23-22-16(25)14-4-3-7-20-11-14/h1,3-4,7,11-13H,5-6,8-10H2,(H,22,25)(H,23,26).
What are the key properties of prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3459681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).