tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate

C15H22N4O2S — CID 58170037

IUPACtert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2nc(N)c(C#N)s2)C1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)19-6-4-5-10(9-19)7-12-18-13(17)11(8-16)22-12/h10H,4-7,9,17H2,1-3H3
InChIKeyZHMIBFDDSXJHIQ-UHFFFAOYSA-N
MW322.43 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate

tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate (PubChem CID 58170037) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
PubChem CID58170037
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Nametert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(Cc2nc(N)c(C#N)s2)C1
InChIInChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)19-6-4-5-10(9-19)7-12-18-13(17)11(8-16)22-12/h10H,4-7,9,17H2,1-3H3
InChIKeyZHMIBFDDSXJHIQ-UHFFFAOYSA-N
XLogP2.79
TPSA92.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3R)-3-[(2,6-dimethyl-4-pyridinyl)methyl]piperidine-1-carboxylate
CID 146286115
tert-butyl (3S)-3-(pyrimidin-2-ylmethyl)piperidine-1-carboxylate
CID 129390877
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-(6-amino-2-chloro-5-cyanopyrimidin-4-yl)piperidine-1-carboxylate
CID 87886589
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841
tert-butyl 3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carboxylate
CID 90641592
tert-butyl 3-[(2-cyano-5-methylphenoxy)methyl]piperidine-1-carboxylate
CID 166513835

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate (CID 58170037) is tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(Cc2nc(N)c(C#N)s2)C1.
What is the InChIKey of tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate?
The InChIKey is ZHMIBFDDSXJHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-15(2,3)21-14(20)19-6-4-5-10(9-19)7-12-18-13(17)11(8-16)22-12/h10H,4-7,9,17H2,1-3H3.
What are the key properties of tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate has a molecular weight of 322.43 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-amino-5-cyano-1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58170037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).