tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate

C17H26BrN5O3S — CID 156836449

IUPACtert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3nnc(Br)s3)CC2)CC1
InChIInChI=1S/C17H26BrN5O3S/c1-17(2,3)26-16(25)23-6-4-12(5-7-23)13(24)21-8-10-22(11-9-21)15-20-19-14(18)27-15/h12H,4-11H2,1-3H3
InChIKeyFMEGVHADBOFYFB-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.60
Rot. Bonds2

About tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate

tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 156836449) has the molecular formula C17H26BrN5O3S and a molecular weight of 460.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
PubChem CID156836449
Molecular FormulaC17H26BrN5O3S
Molecular Weight460.40 g/mol
Exact Mass459.09
IUPAC Nametert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3nnc(Br)s3)CC2)CC1
InChIInChI=1S/C17H26BrN5O3S/c1-17(2,3)26-16(25)23-6-4-12(5-7-23)13(24)21-8-10-22(11-9-21)15-20-19-14(18)27-15/h12H,4-11H2,1-3H3
InChIKeyFMEGVHADBOFYFB-UHFFFAOYSA-N
XLogP2.60
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate with MolForge

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Related Compounds

1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-1,4-diazepane-1-carboxylate
CID 52843125
tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
tert-butyl 4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 110629364
methyl 1-(5-bromo-1,3,4-thiadiazol-2-yl)piperidine-4-carboxylate
CID 146382334
tert-butyl 4-[(5-bromo-1,3-thiazol-2-yl)oxy]piperidine-1-carboxylate
CID 90288728
tert-butyl 4-(oxane-4-carbonyl)-1,4-diazepane-1-carboxylate;ethane
CID 143680712
CID 89017886
CID 89017886
[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-thiomorpholin-4-ylmethanone
CID 163357830
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate (CID 156836449) is tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=O)N2CCN(c3nnc(Br)s3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
The InChIKey is FMEGVHADBOFYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN5O3S/c1-17(2,3)26-16(25)23-6-4-12(5-7-23)13(24)21-8-10-22(11-9-21)15-20-19-14(18)27-15/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate?
tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(5-bromo-1,3,4-thiadiazol-2-yl)piperazine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 156836449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).