tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate

C18H26N4O3S — CID 170017706

IUPACtert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate
SMILESC=CC(=C)CN(C(=O)Nc1nccs1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N4O3S/c1-6-13(2)12-22(16(23)20-15-19-9-11-26-15)14-8-7-10-21(14)17(24)25-18(3,4)5/h6,9,11,14H,1-2,7-8,10,12H2,3-5H3,(H,19,20,23)
InChIKeyXTFYIPGTFOQIPT-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate

tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate (PubChem CID 170017706) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate
PubChem CID170017706
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Nametert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate
SMILESC=CC(=C)CN(C(=O)Nc1nccs1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26N4O3S/c1-6-13(2)12-22(16(23)20-15-19-9-11-26-15)14-8-7-10-21(14)17(24)25-18(3,4)5/h6,9,11,14H,1-2,7-8,10,12H2,3-5H3,(H,19,20,23)
InChIKeyXTFYIPGTFOQIPT-UHFFFAOYSA-N
XLogP4.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 2-methyl-3-(1,3-thiazol-2-ylmethylamino)piperidine-1-carboxylate
CID 104954266
tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 55670608
tert-butyl (2S)-2-[6-chloro-2-(1,3-thiazol-2-ylcarbamoyl)-1,3-dihydroisoindol-4-yl]pyrrolidine-1-carboxylate
CID 164913222
tert-butyl 2-(1,3-thiazol-2-ylsulfinylmethyl)pyrrolidine-1-carboxylate
CID 71631501
tert-butyl (2S)-2-[[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97172775
tert-butyl 2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71633264
tert-butyl (2R)-2-[3-(1,3-thiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 97173228
tert-butyl (2R)-2-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 86331293
tert-butyl 2-[2-(1,3-thiazol-2-ylmethylamino)cyclopentyl]piperidine-1-carboxylate
CID 113248728
tert-butyl (2S)-2-[4-oxo-3-(1,3-thiazol-2-ylcarbamoyl)-8-(trifluoromethyl)-1H-quinolin-2-yl]pyrrolidine-1-carboxylate
CID 57117364
tert-butyl 2-[[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 71633252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate (CID 170017706) is tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate is C=CC(=C)CN(C(=O)Nc1nccs1)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is XTFYIPGTFOQIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-6-13(2)12-22(16(23)20-15-19-9-11-26-15)14-8-7-10-21(14)17(24)25-18(3,4)5/h6,9,11,14H,1-2,7-8,10,12H2,3-5H3,(H,19,20,23).
What are the key properties of tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 378.50 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-methylidenebut-3-enyl(1,3-thiazol-2-ylcarbamoyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 170017706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).