tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

C19H28N4O4S — CID 55670608

IUPACtert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCCC2C(=O)Nc2nccs2)C1
InChIInChI=1S/C19H28N4O4S/c1-19(2,3)27-18(26)22-9-4-6-13(12-22)16(25)23-10-5-7-14(23)15(24)21-17-20-8-11-28-17/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,20,21,24)
InChIKeyGRXHTNIKRWDQMF-UHFFFAOYSA-N
MW408.52 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 55670608) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
PubChem CID55670608
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Nametert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C(=O)N2CCCC2C(=O)Nc2nccs2)C1
InChIInChI=1S/C19H28N4O4S/c1-19(2,3)27-18(26)22-9-4-6-13(12-22)16(25)23-10-5-7-14(23)15(24)21-17-20-8-11-28-17/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,20,21,24)
InChIKeyGRXHTNIKRWDQMF-UHFFFAOYSA-N
XLogP2.72
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
1-[(2S,4S)-2-methylpiperidine-4-carbonyl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 120635830
tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
CID 71629653
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
1-(4-aminopentanoyl)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide;dihydrochloride
CID 120564792
tert-butyl 3-[(4-thiophen-2-yl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 55467468
tert-butyl (3S)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563343
tert-butyl (3R)-3-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563340
tert-butyl 3-(2,3-dimethylbutan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 160697119
tert-butyl 3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]piperidine-1-carboxylate
CID 84554291
tert-butyl 3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
CID 71183822
(3S)-1-[(2E,4E)-hexa-2,4-dienoyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 94638871

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate (CID 55670608) is tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCCC2C(=O)Nc2nccs2)C1.
What is the InChIKey of tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is GRXHTNIKRWDQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-19(2,3)27-18(26)22-9-4-6-13(12-22)16(25)23-10-5-7-14(23)15(24)21-17-20-8-11-28-17/h8,11,13-14H,4-7,9-10,12H2,1-3H3,(H,20,21,24).
What are the key properties of tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 408.52 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(1,3-thiazol-2-ylcarbamoyl)pyrrolidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 55670608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).