N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C19H25N3O3S2 — CID 70708718

IUPACN-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(C)CC(=O)N1CCc2ccc(S(=O)(=O)N(C)Cc3nccs3)cc2C1
InChIInChI=1S/C19H25N3O3S2/c1-14(2)10-19(23)22-8-6-15-4-5-17(11-16(15)12-22)27(24,25)21(3)13-18-20-7-9-26-18/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3
InChIKeyRXLRSXQIIIUHGC-UHFFFAOYSA-N
MW407.56 g/mol
LogP2.89
Rot. Bonds6

About N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 70708718) has the molecular formula C19H25N3O3S2 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID70708718
Molecular FormulaC19H25N3O3S2
Molecular Weight407.56 g/mol
Exact Mass407.13
IUPAC NameN-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCC(C)CC(=O)N1CCc2ccc(S(=O)(=O)N(C)Cc3nccs3)cc2C1
InChIInChI=1S/C19H25N3O3S2/c1-14(2)10-19(23)22-8-6-15-4-5-17(11-16(15)12-22)27(24,25)21(3)13-18-20-7-9-26-18/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3
InChIKeyRXLRSXQIIIUHGC-UHFFFAOYSA-N
XLogP2.89
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-isopropyl-N-methyl-2-(1,3-thiazol-4-ylcarbonyl)-1,2,3,4-tetrahydroisoquinoline-6-sulfonamide
CID 70716007
1-(3,4-Dimethylbenzenesulfonyl)-N-[(1,3-thiazol-4-YL)methyl]piperidine-4-carboxamide
CID 20973376
2-(2,2,2-Trifluoro-acetyl)-1,2,3,4-tetrahydro-isoquinoline-7-sulfonic acid thiazol-2-ylamide
CID 59432955
N,N-diethyl-4-fluoro-3-[3-(1,3-thiazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 56579481
N,N-diethyl-4-fluoro-3-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]benzenesulfonamide
CID 86957539
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)-N-(1,3-thiazol-4-ylmethyl)piperidine-4-carboxamide
CID 20973374
N-methyl-2-[(methylthio)acetyl]-N-(1,3-thiazol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 70710625
3,4-dihydro-1H-isoquinolin-2-yl-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanone
CID 126467382
1-[1'-(1,3-Thiazol-2-ylmethyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 11993586
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 27805608
[1-(3,4-Dimethylphenyl)sulfonylpiperidin-4-yl]-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 36126121
[1-(3,4-Dimethylphenyl)sulfonylpiperidin-4-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 36872834

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 70708718) is N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CC(C)CC(=O)N1CCc2ccc(S(=O)(=O)N(C)Cc3nccs3)cc2C1.
What is the InChIKey of N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is RXLRSXQIIIUHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S2/c1-14(2)10-19(23)22-8-6-15-4-5-17(11-16(15)12-22)27(24,25)21(3)13-18-20-7-9-26-18/h4-5,7,9,11,14H,6,8,10,12-13H2,1-3H3.
What are the key properties of N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 407.56 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylbutanoyl)-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 70708718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).