tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C27H30N4O3S — CID 153383108

IUPACtert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(-c2cc(C)c3nn(C)cc3c2)cc2sc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C27H30N4O3S/c1-16-11-18(12-20-15-30(5)29-23(16)20)19-13-21(33-6)24-22(14-19)35-25(28-24)17-7-9-31(10-8-17)26(32)34-27(2,3)4/h7,11-15H,8-10H2,1-6H3
InChIKeyBQFGMGWXNOSZJJ-UHFFFAOYSA-N
MW490.63 g/mol
LogP6.19
Rot. Bonds3

About tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 153383108) has the molecular formula C27H30N4O3S and a molecular weight of 490.63 g/mol. Its IUPAC name is tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID153383108
Molecular FormulaC27H30N4O3S
Molecular Weight490.63 g/mol
Exact Mass490.20
IUPAC Nametert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCOc1cc(-c2cc(C)c3nn(C)cc3c2)cc2sc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12
InChIInChI=1S/C27H30N4O3S/c1-16-11-18(12-20-15-30(5)29-23(16)20)19-13-21(33-6)24-22(14-19)35-25(28-24)17-7-9-31(10-8-17)26(32)34-27(2,3)4/h7,11-15H,8-10H2,1-6H3
InChIKeyBQFGMGWXNOSZJJ-UHFFFAOYSA-N
XLogP6.19
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.63
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)quinolin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 137357476
tert-butyl 4-(4-methyl-1,3-benzothiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139916466
tert-butyl 5-[2-(2,7-dimethylindazol-5-yl)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]azocane-1-carboxylate
CID 178051128
tert-butyl 4-(6-formyl-5-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 165370822
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 4-(5-bromo-4-methoxy-2-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90326965
tert-butyl (2S,6R)-4-[2-(7-methoxy-2-methylindazol-5-yl)imidazo[2,1-b][1,3]thiazol-6-yl]-2,6-dimethylpiperidine-1-carboxylate
CID 178050612
tert-butyl 4-[3-amino-4-[(Z)-2-amino-2-(2-methylindazol-5-yl)ethenyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142492313
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
4-[3-(2,7-dimethylindazol-5-yl)-1-oxido-1,2,4-benzotriazin-1-ium-7-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 146585545
tert-butyl 7-bromo-6-(3,4-dimethoxyphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,3-b]pyrazine-5-carboxylate
CID 154640975
tert-butyl 4-[2-(6-methoxy-2-methyl-1H-indol-5-yl)quinolin-6-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 175486556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 153383108) is tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is COc1cc(-c2cc(C)c3nn(C)cc3c2)cc2sc(C3=CCN(C(=O)OC(C)(C)C)CC3)nc12.
What is the InChIKey of tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BQFGMGWXNOSZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3S/c1-16-11-18(12-20-15-30(5)29-23(16)20)19-13-21(33-6)24-22(14-19)35-25(28-24)17-7-9-31(10-8-17)26(32)34-27(2,3)4/h7,11-15H,8-10H2,1-6H3.
What are the key properties of tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 6.19, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(2,7-dimethylindazol-5-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 153383108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).