2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

C27H32N4O2S — CID 170744582

IUPAC2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCNc1ncc(C)c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C27H32N4O2S/c1-16-15-29-23(28-5)19-12-17(6-7-18(16)19)24(33)31-10-8-27(9-11-31)13-20(32)22-21(14-27)34-25(30-22)26(2,3)4/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,28,29)
InChIKeyBMZGWGQJVQFCDT-UHFFFAOYSA-N
MW476.65 g/mol
LogP5.39
Rot. Bonds2

About 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one

2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (PubChem CID 170744582) has the molecular formula C27H32N4O2S and a molecular weight of 476.65 g/mol. Its IUPAC name is 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.

Molecular Properties

Compound Name2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
PubChem CID170744582
Molecular FormulaC27H32N4O2S
Molecular Weight476.65 g/mol
Exact Mass476.22
IUPAC Name2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one
SMILESCNc1ncc(C)c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12
InChIInChI=1S/C27H32N4O2S/c1-16-15-29-23(28-5)19-12-17(6-7-18(16)19)24(33)31-10-8-27(9-11-31)13-20(32)22-21(14-27)34-25(30-22)26(2,3)4/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,28,29)
InChIKeyBMZGWGQJVQFCDT-UHFFFAOYSA-N
XLogP5.39
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.65
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The IUPAC name of 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one (CID 170744582) is 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one.
What is the SMILES notation for 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The canonical SMILES for 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is CNc1ncc(C)c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3nc(C(C)(C)C)sc3C4)cc12.
What is the InChIKey of 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
The InChIKey is BMZGWGQJVQFCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2S/c1-16-15-29-23(28-5)19-12-17(6-7-18(16)19)24(33)31-10-8-27(9-11-31)13-20(32)22-21(14-27)34-25(30-22)26(2,3)4/h6-7,12,15H,8-11,13-14H2,1-5H3,(H,28,29).
What are the key properties of 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one?
2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one has a molecular weight of 476.65 g/mol, XLogP of 5.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1'-[4-methyl-1-(methylamino)isoquinoline-7-carbonyl]spiro[5,7-dihydro-1,3-benzothiazole-6,4'-piperidine]-4-one is sourced from PubChem (CID 170744582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).