N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide

C21H21N3OS — CID 157095152

IUPACN-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide
SMILESCC(C)(C)C1=NCCc2cccc(C(=O)Nc3nc4ccccc4s3)c21
InChIInChI=1S/C21H21N3OS/c1-21(2,3)18-17-13(11-12-22-18)7-6-8-14(17)19(25)24-20-23-15-9-4-5-10-16(15)26-20/h4-10H,11-12H2,1-3H3,(H,23,24,25)
InChIKeyAFCVPKSQLYOEBF-UHFFFAOYSA-N
MW363.49 g/mol
LogP4.94
Rot. Bonds2

About N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide

N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide (PubChem CID 157095152) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide
PubChem CID157095152
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide
SMILESCC(C)(C)C1=NCCc2cccc(C(=O)Nc3nc4ccccc4s3)c21
InChIInChI=1S/C21H21N3OS/c1-21(2,3)18-17-13(11-12-22-18)7-6-8-14(17)19(25)24-20-23-15-9-4-5-10-16(15)26-20/h4-10H,11-12H2,1-3H3,(H,23,24,25)
InChIKeyAFCVPKSQLYOEBF-UHFFFAOYSA-N
XLogP4.94
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(1,3-benzothiazol-2-yl)-2-hydrazinylbenzamide
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2-amino-N-(1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 848501
N,N'-bis(1,3-benzothiazol-2-yl)oxamide
CID 591706
1-N,4-N-bis(1,3-benzothiazol-2-yl)cyclohexane-1,4-dicarboxamide
CID 171722456
N-(1,3-benzothiazol-2-yl)-1-methylpyrazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide (CID 157095152) is N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide is CC(C)(C)C1=NCCc2cccc(C(=O)Nc3nc4ccccc4s3)c21.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide?
The InChIKey is AFCVPKSQLYOEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-21(2,3)18-17-13(11-12-22-18)7-6-8-14(17)19(25)24-20-23-15-9-4-5-10-16(15)26-20/h4-10H,11-12H2,1-3H3,(H,23,24,25).
What are the key properties of N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide?
N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-1-tert-butyl-3,4-dihydroisoquinoline-8-carboxamide is sourced from PubChem (CID 157095152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).