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

C21H19N5O2S2 — CID 167870403

IUPAC5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)Nc1cccc2c1CCN(C(=O)Nc1nc3ccc4nc(C)sc4c3s1)C2
InChIInChI=1S/C21H19N5O2S2/c1-11(27)22-15-5-3-4-13-10-26(9-8-14(13)15)21(28)25-20-24-17-7-6-16-18(19(17)30-20)29-12(2)23-16/h3-7H,8-10H2,1-2H3,(H,22,27)(H,24,25,28)
InChIKeyPRXLLKJZHKZRMI-UHFFFAOYSA-N
MW437.55 g/mol
LogP4.76
Rot. Bonds2

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

5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 167870403) has the molecular formula C21H19N5O2S2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound Name5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID167870403
Molecular FormulaC21H19N5O2S2
Molecular Weight437.55 g/mol
Exact Mass437.10
IUPAC Name5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCC(=O)Nc1cccc2c1CCN(C(=O)Nc1nc3ccc4nc(C)sc4c3s1)C2
InChIInChI=1S/C21H19N5O2S2/c1-11(27)22-15-5-3-4-13-10-26(9-8-14(13)15)21(28)25-20-24-17-7-6-16-18(19(17)30-20)29-12(2)23-16/h3-7H,8-10H2,1-2H3,(H,22,27)(H,24,25,28)
InChIKeyPRXLLKJZHKZRMI-UHFFFAOYSA-N
XLogP4.76
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
N-[2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146085199
5-acetamido-N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47065776
5-acetamido-N-(cyclopentylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 47065964
methyl 2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-4-chloro-1,3-thiazole-5-carboxylate
CID 51124758
N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)adamantane-1-carboxamide
CID 3606577
N-(2-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 47293347
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
N-[2-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 48692221
2-(5-acetamido-3,4-dihydro-1H-isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 136577902
N-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146126036

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-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 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) is 5-acetamido-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 5-acetamido-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 5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is CC(=O)Nc1cccc2c1CCN(C(=O)Nc1nc3ccc4nc(C)sc4c3s1)C2.
What is the InChIKey of 5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is PRXLLKJZHKZRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S2/c1-11(27)22-15-5-3-4-13-10-26(9-8-14(13)15)21(28)25-20-24-17-7-6-16-18(19(17)30-20)29-12(2)23-16/h3-7H,8-10H2,1-2H3,(H,22,27)(H,24,25,28).
What are the key properties of 5-acetamido-N-(7-methyl-[1,3]thiazolo[4,5-g][1,3]benzothiazol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
5-acetamido-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 437.55 g/mol, XLogP of 4.76, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-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 167870403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).