6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C20H17ClN4OS2 — CID 167883573

IUPAC6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc2ccc3nc(NC(=O)N4CCc5cc(Cl)ccc5C4C)sc3c2s1
InChIInChI=1S/C20H17ClN4OS2/c1-10-14-4-3-13(21)9-12(14)7-8-25(10)20(26)24-19-23-16-6-5-15-17(18(16)28-19)27-11(2)22-15/h3-6,9-10H,7-8H2,1-2H3,(H,23,24,26)
InChIKeyHRLXTBRXRAUIBF-UHFFFAOYSA-N
MW428.97 g/mol
LogP6.02
Rot. Bonds1

About 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167883573) has the molecular formula C20H17ClN4OS2 and a molecular weight of 428.97 g/mol. Its IUPAC name is 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167883573
Molecular FormulaC20H17ClN4OS2
Molecular Weight428.97 g/mol
Exact Mass428.05
IUPAC Name6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCc1nc2ccc3nc(NC(=O)N4CCc5cc(Cl)ccc5C4C)sc3c2s1
InChIInChI=1S/C20H17ClN4OS2/c1-10-14-4-3-13(21)9-12(14)7-8-25(10)20(26)24-19-23-16-6-5-15-17(18(16)28-19)27-11(2)22-15/h3-6,9-10H,7-8H2,1-2H3,(H,23,24,26)
InChIKeyHRLXTBRXRAUIBF-UHFFFAOYSA-N
XLogP6.02
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5,7-difluoro-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167980781
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)adamantane-1-carboxamide
CID 3606577
5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 167870403
1,5-dimethyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)pyrazole-3-carboxamide
CID 16952089
N-(4-chlorophenyl)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 47121119
2-(3-methylphenyl)-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)acetamide
CID 90601738
1-(6-hydroxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 21447008
N-[(3-chlorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110312286
(4-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314261
2-(6,7-dichloro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxo-N-(thiadiazol-5-yl)acetamide
CID 154745911
N-(1,3-benzothiazol-2-yl)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 71898973
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)benzamide
CID 4643790

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 167883573) is 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1nc2ccc3nc(NC(=O)N4CCc5cc(Cl)ccc5C4C)sc3c2s1.
What is the InChIKey of 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is HRLXTBRXRAUIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4OS2/c1-10-14-4-3-13(21)9-12(14)7-8-25(10)20(26)24-19-23-16-6-5-15-17(18(16)28-19)27-11(2)22-15/h3-6,9-10H,7-8H2,1-2H3,(H,23,24,26).
What are the key properties of 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 428.97 g/mol, XLogP of 6.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methyl-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 167883573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).