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

C24H28N4O4S2 — CID 18884747

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(OCC)cc2)s1
InChIInChI=1S/C24H28N4O4S2/c1-3-5-10-22-26-27-24(33-22)25-23(29)21-15-17-8-6-7-9-18(17)16-28(21)34(30,31)20-13-11-19(12-14-20)32-4-2/h6-9,11-14,21H,3-5,10,15-16H2,1-2H3,(H,25,27,29)
InChIKeyDNDXYNHLSAJSMD-UHFFFAOYSA-N
MW500.65 g/mol
LogP4.03
Rot. Bonds9

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

N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 18884747) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID18884747
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCCCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(OCC)cc2)s1
InChIInChI=1S/C24H28N4O4S2/c1-3-5-10-22-26-27-24(33-22)25-23(29)21-15-17-8-6-7-9-18(17)16-28(21)34(30,31)20-13-11-19(12-14-20)32-4-2/h6-9,11-14,21H,3-5,10,15-16H2,1-2H3,(H,25,27,29)
InChIKeyDNDXYNHLSAJSMD-UHFFFAOYSA-N
XLogP4.03
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 18884747) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCCCc1nnc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(OCC)cc2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DNDXYNHLSAJSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-3-5-10-22-26-27-24(33-22)25-23(29)21-15-17-8-6-7-9-18(17)16-28(21)34(30,31)20-13-11-19(12-14-20)32-4-2/h6-9,11-14,21H,3-5,10,15-16H2,1-2H3,(H,25,27,29).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 500.65 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-ethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 18884747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).