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

C19H24N4O3S3 — CID 3293058

IUPACprop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCCSC(=S)NC3CC3)cs2)CC1
InChIInChI=1S/C19H24N4O3S3/c1-2-10-26-19(25)23-8-5-13(6-9-23)17-22-15(12-29-17)16(24)20-7-11-28-18(27)21-14-3-4-14/h1,12-14H,3-11H2,(H,20,24)(H,21,27)
InChIKeyGDBFGUIOGCGJJS-UHFFFAOYSA-N
MW452.63 g/mol
LogP2.59
Rot. Bonds7

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

prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (PubChem CID 3293058) has the molecular formula C19H24N4O3S3 and a molecular weight of 452.63 g/mol. Its IUPAC name is prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
PubChem CID3293058
Molecular FormulaC19H24N4O3S3
Molecular Weight452.63 g/mol
Exact Mass452.10
IUPAC Nameprop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
SMILESC#CCOC(=O)N1CCC(c2nc(C(=O)NCCSC(=S)NC3CC3)cs2)CC1
InChIInChI=1S/C19H24N4O3S3/c1-2-10-26-19(25)23-8-5-13(6-9-23)17-22-15(12-29-17)16(24)20-7-11-28-18(27)21-14-3-4-14/h1,12-14H,3-11H2,(H,20,24)(H,21,27)
InChIKeyGDBFGUIOGCGJJS-UHFFFAOYSA-N
XLogP2.59
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(2-oxopyrrolidin-1-yl)propylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3856233
prop-2-ynyl 4-[4-[(4-methylsulfonylphenyl)methylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4999351
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-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3860060
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
ethyl 4-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]piperidine-1-carboxylate
CID 5091991
prop-2-ynyl 4-[4-[[(3-chlorobenzoyl)amino]carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 4658161
prop-2-ynyl 4-[4-[(6-methyl-5-oxo-3-sulfanylidene-2H-1,2,4-triazin-4-yl)carbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 3817392
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

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate (CID 3293058) is prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is C#CCOC(=O)N1CCC(c2nc(C(=O)NCCSC(=S)NC3CC3)cs2)CC1.
What is the InChIKey of prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
The InChIKey is GDBFGUIOGCGJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3S3/c1-2-10-26-19(25)23-8-5-13(6-9-23)17-22-15(12-29-17)16(24)20-7-11-28-18(27)21-14-3-4-14/h1,12-14H,3-11H2,(H,20,24)(H,21,27).
What are the key properties of prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate?
prop-2-ynyl 4-[4-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate has a molecular weight of 452.63 g/mol, XLogP of 2.59, 7 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-[2-(cyclopropylcarbamothioylsulfanyl)ethylcarbamoyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 3293058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).