2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C22H24N4O4S2 — CID 4749492

IUPAC2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C22H24N4O4S2/c1-3-6-20-24-25-22(31-20)23-21(27)19-13-15-7-4-5-8-16(15)14-26(19)32(28,29)18-11-9-17(30-2)10-12-18/h4-5,7-12,19H,3,6,13-14H2,1-2H3,(H,23,25,27)
InChIKeyGLNWWVWOOSTNMY-UHFFFAOYSA-N
MW472.59 g/mol
LogP3.25
Rot. Bonds7

About 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4749492) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4749492
Molecular FormulaC22H24N4O4S2
Molecular Weight472.59 g/mol
Exact Mass472.12
IUPAC Name2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)cc2)s1
InChIInChI=1S/C22H24N4O4S2/c1-3-6-20-24-25-22(31-20)23-21(27)19-13-15-7-4-5-8-16(15)14-26(19)32(28,29)18-11-9-17(30-2)10-12-18/h4-5,7-12,19H,3,6,13-14H2,1-2H3,(H,23,25,27)
InChIKeyGLNWWVWOOSTNMY-UHFFFAOYSA-N
XLogP3.25
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4749492) is 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(OC)cc2)s1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GLNWWVWOOSTNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-3-6-20-24-25-22(31-20)23-21(27)19-13-15-7-4-5-8-16(15)14-26(19)32(28,29)18-11-9-17(30-2)10-12-18/h4-5,7-12,19H,3,6,13-14H2,1-2H3,(H,23,25,27).
What are the key properties of 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 472.59 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfonyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4749492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).