tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

C23H33N3O2S — CID 170062144

IUPACtert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc3sc(C(C)CN(C)C)nc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33N3O2S/c1-15-8-10-19(26(13-15)22(27)28-23(3,4)5)17-9-11-20-18(12-17)24-21(29-20)16(2)14-25(6)7/h9-12,15-16H,8,13-14H2,1-7H3
InChIKeyPKBYVPAGBGKMJN-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.58
Rot. Bonds4

About tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 170062144) has the molecular formula C23H33N3O2S and a molecular weight of 415.60 g/mol. Its IUPAC name is tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID170062144
Molecular FormulaC23H33N3O2S
Molecular Weight415.60 g/mol
Exact Mass415.23
IUPAC Nametert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1CC=C(c2ccc3sc(C(C)CN(C)C)nc3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H33N3O2S/c1-15-8-10-19(26(13-15)22(27)28-23(3,4)5)17-9-11-20-18(12-17)24-21(29-20)16(2)14-25(6)7/h9-12,15-16H,8,13-14H2,1-7H3
InChIKeyPKBYVPAGBGKMJN-UHFFFAOYSA-N
XLogP5.58
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-3-methyl-6-[2-(oxan-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752751
tert-butyl (3S)-3-methyl-6-[2-(1-methylpiperidin-4-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164750948
tert-butyl 6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164753620
2-amino-4-chlorobenzenethiol;tert-butyl (3S)-6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl (3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-(5-chloro-1,3-benzothiazol-2-yl)-N,N-dimethylpropan-1-amine;3-(dimethylamino)-2-methylpropanoic acid;N,N-dimethyl-2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzothiazol-2-yl]propan-1-amine
CID 165033295
tert-butyl (3S)-3-methyl-6-[2-(4-methylmorpholin-2-yl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751879
tert-butyl 6-(1,2-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164752800
tert-butyl (3S)-6-[2-[2-(dimethylamino)ethyl]indazol-6-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169112628
tert-butyl (3S)-3-methyl-6-[2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate;5-[(3S)-3-methyl-2,3,4,5-tetrahydropyridin-6-yl]-2-(2-pyrrolidin-1-ylethyl)-1,3-benzothiazole
CID 165040140
tert-butyl 3-methyl-6-(2-methylindazol-5-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 171618579
tert-butyl (3S)-3-methyl-6-quinolin-7-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169114964
tert-butyl 3-methyl-6-(3-methylquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113872
tert-butyl 3-methyl-6-(4-methylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113845

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 170062144) is tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is CC1CC=C(c2ccc3sc(C(C)CN(C)C)nc3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PKBYVPAGBGKMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O2S/c1-15-8-10-19(26(13-15)22(27)28-23(3,4)5)17-9-11-20-18(12-17)24-21(29-20)16(2)14-25(6)7/h9-12,15-16H,8,13-14H2,1-7H3.
What are the key properties of tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 415.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2-[1-(dimethylamino)propan-2-yl]-1,3-benzothiazol-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 170062144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).