tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate

C14H23N3O2S — CID 71635021

IUPACtert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1Cc1cncs1
InChIInChI=1S/C14H23N3O2S/c1-11-8-17(13(18)19-14(2,3)4)6-5-16(11)9-12-7-15-10-20-12/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyDQTQREFKOYYEDX-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate

tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate (PubChem CID 71635021) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
PubChem CID71635021
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nametert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1Cc1cncs1
InChIInChI=1S/C14H23N3O2S/c1-11-8-17(13(18)19-14(2,3)4)6-5-16(11)9-12-7-15-10-20-12/h7,10-11H,5-6,8-9H2,1-4H3
InChIKeyDQTQREFKOYYEDX-UHFFFAOYSA-N
XLogP2.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-4-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329381
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3R)-3-(1,3-thiazol-5-ylmethylsulfanyl)piperidine-1-carboxylate
CID 97031858
tert-butyl (3R)-3-[[(R)-1,3-thiazol-5-ylmethylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171619
tert-butyl (3R)-3-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171997
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl 4-[(S)-1,3-thiazol-5-ylmethylsulfinyl]piperidine-1-carboxylate
CID 97171133
tert-butyl 4-[(6-chloro-2-methyl-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168678049
tert-butyl (3R)-3-[[(S)-1,3-thiazol-5-ylmethylsulfinyl]methyl]piperidine-1-carboxylate
CID 97172657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate (CID 71635021) is tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1Cc1cncs1.
What is the InChIKey of tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate?
The InChIKey is DQTQREFKOYYEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-11-8-17(13(18)19-14(2,3)4)6-5-16(11)9-12-7-15-10-20-12/h7,10-11H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate?
tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-4-(1,3-thiazol-5-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 71635021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).