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

C22H23N3O4S — CID 3701083

IUPACprop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)N3CC(Oc4ccccc4)C3)cs2)CC1
InChIInChI=1S/C22H23N3O4S/c1-2-12-28-22(27)24-10-8-16(9-11-24)20-23-19(15-30-20)21(26)25-13-18(14-25)29-17-6-4-3-5-7-17/h1,3-7,15-16,18H,8-14H2
InChIKeyATMXBQNMKNJALK-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.00
Rot. Bonds5

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

prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3701083) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3701083
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameprop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)N3CC(Oc4ccccc4)C3)cs2)CC1
InChIInChI=1S/C22H23N3O4S/c1-2-12-28-22(27)24-10-8-16(9-11-24)20-23-19(15-30-20)21(26)25-13-18(14-25)29-17-6-4-3-5-7-17/h1,3-7,15-16,18H,8-14H2
InChIKeyATMXBQNMKNJALK-UHFFFAOYSA-N
XLogP3.00
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

prop-2-ynyl 4-[4-(2,6-dimethylmorpholine-4-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3792950
1-[4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-3-phenylprop-2-yn-1-one
CID 3840325
prop-2-ynyl 4-[4-(4-ethoxycarbonylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3691311
prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4236976
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-[(pyridine-3-carbonylamino)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3459681
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-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-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4999351
ethyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]piperazine-1-carboxylate
CID 3731955

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3701083) is prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)N3CC(Oc4ccccc4)C3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is ATMXBQNMKNJALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-12-28-22(27)24-10-8-16(9-11-24)20-23-19(15-30-20)21(26)25-13-18(14-25)29-17-6-4-3-5-7-17/h1,3-7,15-16,18H,8-14H2.
What are the key properties of prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 425.51 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-(3-phenoxyazetidine-1-carbonyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3701083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).