[3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate

C22H29Cl2N5O2S — CID 175555691

IUPAC[3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
SMILESCCCCCCCCC(=O)OC12CCC(CN(c3nnc(-c4cnc(Cl)cc4Cl)s3)C1)N2
InChIInChI=1S/C22H29Cl2N5O2S/c1-2-3-4-5-6-7-8-19(30)31-22-10-9-15(26-22)13-29(14-22)21-28-27-20(32-21)16-12-25-18(24)11-17(16)23/h11-12,15,26H,2-10,13-14H2,1H3
InChIKeyIBMUBRCPQVBLBX-UHFFFAOYSA-N
MW498.48 g/mol
LogP5.47
Rot. Bonds10

About [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate

[3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate (PubChem CID 175555691) has the molecular formula C22H29Cl2N5O2S and a molecular weight of 498.48 g/mol. Its IUPAC name is [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate.

Molecular Properties

Compound Name[3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
PubChem CID175555691
Molecular FormulaC22H29Cl2N5O2S
Molecular Weight498.48 g/mol
Exact Mass497.14
IUPAC Name[3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
SMILESCCCCCCCCC(=O)OC12CCC(CN(c3nnc(-c4cnc(Cl)cc4Cl)s3)C1)N2
InChIInChI=1S/C22H29Cl2N5O2S/c1-2-3-4-5-6-7-8-19(30)31-22-10-9-15(26-22)13-29(14-22)21-28-27-20(32-21)16-12-25-18(24)11-17(16)23/h11-12,15,26H,2-10,13-14H2,1H3
InChIKeyIBMUBRCPQVBLBX-UHFFFAOYSA-N
XLogP5.47
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.48
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate 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

[3-(4-bromo-2,5-difluorophenyl)-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate
CID 175503545
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
N-[3-[5-[6-chloro-4-[[(1R)-1-cyanoethyl]amino]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-3-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 153459187
2-methylhexan-2-yl N-[4-[5-[6-chloro-4-(oxan-4-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]-1-bicyclo[2.2.2]octanyl]carbamate
CID 146393682
2-chloro-N-methyl-5-(5-piperidin-1-yl-1,3,4-thiadiazol-2-yl)pyridin-4-amine
CID 175936917
nonadecanoyl chloride
CID 4250939
N-(5-chloropyrazin-2-yl)octanamide
CID 104964264
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
(1-octylcyclopropyl) octanoate
CID 21488075
(2,4,5-trichlorophenyl) nonanoate
CID 14658233
2,4-dichloro-5-[(4-methylcyclohexyl)oxymethyl]pyridine
CID 116519370
cyclohexane;octanoyl chloride
CID 175478267

Frequently Asked Questions

What is the IUPAC name of [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
The IUPAC name of [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) is [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate.
What is the SMILES notation for [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
The canonical SMILES for [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate is CCCCCCCCC(=O)OC12CCC(CN(c3nnc(-c4cnc(Cl)cc4Cl)s3)C1)N2.
What is the InChIKey of [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
The InChIKey is IBMUBRCPQVBLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29Cl2N5O2S/c1-2-3-4-5-6-7-8-19(30)31-22-10-9-15(26-22)13-29(14-22)21-28-27-20(32-21)16-12-25-18(24)11-17(16)23/h11-12,15,26H,2-10,13-14H2,1H3.
What are the key properties of [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate?
[3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate has a molecular weight of 498.48 g/mol, XLogP of 5.47, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-(4,6-dichloro-3-pyridinyl)-1,3,4-thiadiazol-2-yl]-3,8-diazabicyclo[3.2.1]octan-1-yl] nonanoate is sourced from PubChem (CID 175555691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).