N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide

C24H25N3O3S — CID 91143502

IUPACN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)NC3=NCCS3)cc1)=NC(C)(C)C2
InChIInChI=1S/C24H25N3O3S/c1-24(2)14-17-8-9-18(30-3)12-19(17)20(27-24)13-21(28)15-4-6-16(7-5-15)22(29)26-23-25-10-11-31-23/h4-9,12H,10-11,13-14H2,1-3H3,(H,25,26,29)
InChIKeyLTTQMGNXVJUXDS-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.92
Rot. Bonds5

About N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide

N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide (PubChem CID 91143502) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide.

Molecular Properties

Compound NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
PubChem CID91143502
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC NameN-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)NC3=NCCS3)cc1)=NC(C)(C)C2
InChIInChI=1S/C24H25N3O3S/c1-24(2)14-17-8-9-18(30-3)12-19(17)20(27-24)13-21(28)15-4-6-16(7-5-15)22(29)26-23-25-10-11-31-23/h4-9,12H,10-11,13-14H2,1-3H3,(H,25,26,29)
InChIKeyLTTQMGNXVJUXDS-UHFFFAOYSA-N
XLogP3.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N,N-bis(2-methoxyethyl)benzamide
CID 91457757
N-(3-ethylpent-1-yn-3-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide
CID 91411944
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]ethanone
CID 91424435
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91414338
2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]-N-methylbenzamide
CID 91565229

Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
The IUPAC name of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide (CID 91143502) is N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide.
What is the SMILES notation for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
The canonical SMILES for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide is COc1ccc2c(c1)C(CC(=O)c1ccc(C(=O)NC3=NCCS3)cc1)=NC(C)(C)C2.
What is the InChIKey of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
The InChIKey is LTTQMGNXVJUXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-24(2)14-17-8-9-18(30-3)12-19(17)20(27-24)13-21(28)15-4-6-16(7-5-15)22(29)26-23-25-10-11-31-23/h4-9,12H,10-11,13-14H2,1-3H3,(H,25,26,29).
What are the key properties of N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide?
N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide has a molecular weight of 435.55 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydro-1,3-thiazol-2-yl)-4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]benzamide is sourced from PubChem (CID 91143502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).