tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C18H21Cl2N5O2S — CID 167475033

IUPACtert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nnc(-c3cnc(Cl)cc3Cl)s1)C2
InChIInChI=1S/C18H21Cl2N5O2S/c1-18(2,3)27-17(26)25-10-4-5-11(25)9-24(8-10)16-23-22-15(28-16)12-7-21-14(20)6-13(12)19/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyGHJDKJOQZZYSCC-UHFFFAOYSA-N
MW442.37 g/mol
LogP4.49
Rot. Bonds2

About tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 167475033) has the molecular formula C18H21Cl2N5O2S and a molecular weight of 442.37 g/mol. Its IUPAC name is tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID167475033
Molecular FormulaC18H21Cl2N5O2S
Molecular Weight442.37 g/mol
Exact Mass441.08
IUPAC Nametert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CN(c1nnc(-c3cnc(Cl)cc3Cl)s1)C2
InChIInChI=1S/C18H21Cl2N5O2S/c1-18(2,3)27-17(26)25-10-4-5-11(25)9-24(8-10)16-23-22-15(28-16)12-7-21-14(20)6-13(12)19/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyGHJDKJOQZZYSCC-UHFFFAOYSA-N
XLogP4.49
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.37
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[5-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1,3,4-thiadiazol-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 90282447
tert-butyl (1S,5R)-3-(2-chloro-6-methylpyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 156777026
tert-butyl 3-[6-chloro-1-(oxan-2-yl)pyrazolo[4,3-c]pyridin-3-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170351522
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
[3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
CID 175555691
tert-butyl 4-(5-amino-1,3,4-thiadiazol-2-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 175481460
tert-butyl 3-[7-hydroxy-4-(1,3-thiazol-2-yl)-1,3-benzothiazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
CID 153381934
tert-butyl (1R,5S)-3-(7-chloro-8-fluoro-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 162766371
2-[[5-[5-[(1S,5R)-8-acetamido-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-2-chloro-4-pyridinyl]amino]propanamide
CID 156514361
tert-butyl 4-(2-amino-1,3-thiazol-5-yl)-2,6-dimethylpiperazine-1-carboxylate
CID 170553810
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646
(5R)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 127053664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 167475033) is tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nnc(-c3cnc(Cl)cc3Cl)s1)C2.
What is the InChIKey of tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GHJDKJOQZZYSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O2S/c1-18(2,3)27-17(26)25-10-4-5-11(25)9-24(8-10)16-23-22-15(28-16)12-7-21-14(20)6-13(12)19/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 442.37 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 167475033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).