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

C22H25N3O3S — CID 4236976

IUPACprop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)N(C)C(C)c3ccccc3)cs2)CC1
InChIInChI=1S/C22H25N3O3S/c1-4-14-28-22(27)25-12-10-18(11-13-25)20-23-19(15-29-20)21(26)24(3)16(2)17-8-6-5-7-9-17/h1,5-9,15-16,18H,10-14H2,2-3H3
InChIKeyNCPQZCIJNLIAJD-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.93
Rot. Bonds5

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

prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 4236976) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID4236976
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC Nameprop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)N(C)C(C)c3ccccc3)cs2)CC1
InChIInChI=1S/C22H25N3O3S/c1-4-14-28-22(27)25-12-10-18(11-13-25)20-23-19(15-29-20)21(26)24(3)16(2)17-8-6-5-7-9-17/h1,5-9,15-16,18H,10-14H2,2-3H3
InChIKeyNCPQZCIJNLIAJD-UHFFFAOYSA-N
XLogP3.93
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[[[4-(dimethylamino)benzoyl]amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3329151
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-thiophen-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3385715
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
prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4658161
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-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carbonyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3858151
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-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 4236976) is prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)N(C)C(C)c3ccccc3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is NCPQZCIJNLIAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-4-14-28-22(27)25-12-10-18(11-13-25)20-23-19(15-29-20)21(26)24(3)16(2)17-8-6-5-7-9-17/h1,5-9,15-16,18H,10-14H2,2-3H3.
What are the key properties of prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 411.53 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-[methyl(1-phenylethyl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 4236976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).