butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H19ClN2O2S — CID 67566610

IUPACbutyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C17H19ClN2O2S/c1-2-3-10-22-17(21)20-8-6-12(7-9-20)16-19-14-5-4-13(18)11-15(14)23-16/h4-6,11H,2-3,7-10H2,1H3
InChIKeyHYKGVKKDZRZJJM-UHFFFAOYSA-N
MW350.87 g/mol
LogP4.98
Rot. Bonds4

About butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 67566610) has the molecular formula C17H19ClN2O2S and a molecular weight of 350.87 g/mol. Its IUPAC name is butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID67566610
Molecular FormulaC17H19ClN2O2S
Molecular Weight350.87 g/mol
Exact Mass350.09
IUPAC Namebutyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(c2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C17H19ClN2O2S/c1-2-3-10-22-17(21)20-8-6-12(7-9-20)16-19-14-5-4-13(18)11-15(14)23-16/h4-6,11H,2-3,7-10H2,1H3
InChIKeyHYKGVKKDZRZJJM-UHFFFAOYSA-N
XLogP4.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-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

pentyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 143800976
butyl 4-(3-chlorobenzoyl)piperazine-1-carboxylate
CID 108567983
5-chloro-2-[1-[(4-chlorophenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole;oxalic acid
CID 22100966
benzyl 4-[5-[(5S)-5-methylpiperidin-2-yl]-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 164751103
butyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 108568498
butyl 4-[6-[(5-bromo-1-methyl-2-oxo-3-pyridinyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175792808
tert-butyl 4-[5-(5-methylpiperidin-2-yl)-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169114844
tert-butyl 4-[6-[2-(4-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172835767
N-(6-chloro-1,3-benzothiazol-2-yl)-4-hexoxybenzamide
CID 18854021
1-(6-chloro-1,3-benzothiazol-2-yl)-1-ethylurea
CID 70121045
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
butyl 4-[(2,5-dichlorobenzoyl)amino]piperidine-1-carboxylate
CID 108561579

Frequently Asked Questions

What is the IUPAC name of butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 67566610) is butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1CC=C(c2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HYKGVKKDZRZJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S/c1-2-3-10-22-17(21)20-8-6-12(7-9-20)16-19-14-5-4-13(18)11-15(14)23-16/h4-6,11H,2-3,7-10H2,1H3.
What are the key properties of butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 350.87 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(6-chloro-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 67566610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).