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

C21H23N3O5S2 — CID 4999351

IUPACprop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cs2)CC1
InChIInChI=1S/C21H23N3O5S2/c1-3-12-29-21(26)24-10-8-16(9-11-24)20-23-18(14-30-20)19(25)22-13-15-4-6-17(7-5-15)31(2,27)28/h1,4-7,14,16H,8-13H2,2H3,(H,22,25)
InChIKeyFFYJICCLOVYIDB-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.43
Rot. Bonds6

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

prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 4999351) has the molecular formula C21H23N3O5S2 and a molecular weight of 461.57 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID4999351
Molecular FormulaC21H23N3O5S2
Molecular Weight461.57 g/mol
Exact Mass461.11
IUPAC Nameprop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cs2)CC1
InChIInChI=1S/C21H23N3O5S2/c1-3-12-29-21(26)24-10-8-16(9-11-24)20-23-18(14-30-20)19(25)22-13-15-4-6-17(7-5-15)31(2,27)28/h1,4-7,14,16H,8-13H2,2H3,(H,22,25)
InChIKeyFFYJICCLOVYIDB-UHFFFAOYSA-N
XLogP2.43
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 4999351) is prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FFYJICCLOVYIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S2/c1-3-12-29-21(26)24-10-8-16(9-11-24)20-23-18(14-30-20)19(25)22-13-15-4-6-17(7-5-15)31(2,27)28/h1,4-7,14,16H,8-13H2,2H3,(H,22,25).
What are the key properties of prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 461.57 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 4999351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).