2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C17H22N4O3S2 — CID 70777075

IUPAC2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCN(Cc1nccs1)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)CCN)C2
InChIInChI=1S/C17H22N4O3S2/c1-20(12-16-19-7-9-25-16)26(23,24)15-3-2-14-11-21(17(22)4-6-18)8-5-13(14)10-15/h2-3,7,9-10H,4-6,8,11-12,18H2,1H3
InChIKeyXWMFSRDCCMTBQF-UHFFFAOYSA-N
MW394.52 g/mol
LogP1.20
Rot. Bonds6

About 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70777075) has the molecular formula C17H22N4O3S2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70777075
Molecular FormulaC17H22N4O3S2
Molecular Weight394.52 g/mol
Exact Mass394.11
IUPAC Name2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCN(Cc1nccs1)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)CCN)C2
InChIInChI=1S/C17H22N4O3S2/c1-20(12-16-19-7-9-25-16)26(23,24)15-3-2-14-11-21(17(22)4-6-18)8-5-13(14)10-15/h2-3,7,9-10H,4-6,8,11-12,18H2,1H3
InChIKeyXWMFSRDCCMTBQF-UHFFFAOYSA-N
XLogP1.20
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70777075) is 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CN(Cc1nccs1)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)CCN)C2.
What is the InChIKey of 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is XWMFSRDCCMTBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S2/c1-20(12-16-19-7-9-25-16)26(23,24)15-3-2-14-11-21(17(22)4-6-18)8-5-13(14)10-15/h2-3,7,9-10H,4-6,8,11-12,18H2,1H3.
What are the key properties of 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 394.52 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropanoyl)-N-methyl-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70777075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).