N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C17H21N3O3S2 — CID 70716007

IUPACN-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1cscn1)C2
InChIInChI=1S/C17H21N3O3S2/c1-12(2)19(3)25(22,23)15-5-4-14-9-20(7-6-13(14)8-15)17(21)16-10-24-11-18-16/h4-5,8,10-12H,6-7,9H2,1-3H3
InChIKeyQBRNSXHSUYLJML-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.37
Rot. Bonds4

About N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 70716007) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID70716007
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)N(C)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1cscn1)C2
InChIInChI=1S/C17H21N3O3S2/c1-12(2)19(3)25(22,23)15-5-4-14-9-20(7-6-13(14)8-15)17(21)16-10-24-11-18-16/h4-5,8,10-12H,6-7,9H2,1-3H3
InChIKeyQBRNSXHSUYLJML-UHFFFAOYSA-N
XLogP2.37
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 70716007) is N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)N(C)S(=O)(=O)c1ccc2c(c1)CCN(C(=O)c1cscn1)C2.
What is the InChIKey of N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is QBRNSXHSUYLJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-12(2)19(3)25(22,23)15-5-4-14-9-20(7-6-13(14)8-15)17(21)16-10-24-11-18-16/h4-5,8,10-12H,6-7,9H2,1-3H3.
What are the key properties of N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 379.51 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-propan-2-yl-2-(1,3-thiazole-4-carbonyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 70716007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).