5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide

C20H22N6O4S2 — CID 146147933

IUPAC5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide
SMILESO=C(Nc1nc(N2CCOCC2)n[nH]1)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H22N6O4S2/c27-18(21-19-22-20(24-23-19)25-7-9-30-10-8-25)16-11-17(31-13-16)32(28,29)26-6-5-14-3-1-2-4-15(14)12-26/h1-4,11,13H,5-10,12H2,(H2,21,22,23,24,27)
InChIKeyDZGKLTPJYJEVJX-UHFFFAOYSA-N
MW474.57 g/mol
LogP1.70
Rot. Bonds5

About 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide

5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide (PubChem CID 146147933) has the molecular formula C20H22N6O4S2 and a molecular weight of 474.57 g/mol. Its IUPAC name is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide
PubChem CID146147933
Molecular FormulaC20H22N6O4S2
Molecular Weight474.57 g/mol
Exact Mass474.11
IUPAC Name5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide
SMILESO=C(Nc1nc(N2CCOCC2)n[nH]1)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIInChI=1S/C20H22N6O4S2/c27-18(21-19-22-20(24-23-19)25-7-9-30-10-8-25)16-11-17(31-13-16)32(28,29)26-6-5-14-3-1-2-4-15(14)12-26/h1-4,11,13H,5-10,12H2,(H2,21,22,23,24,27)
InChIKeyDZGKLTPJYJEVJX-UHFFFAOYSA-N
XLogP1.70
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.57
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2-morpholin-4-ylpyrimidin-5-yl)benzamide
CID 167933654
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-3-amine
CID 61300720
5-(7,8-dihydro-5H-1,6-naphthyridin-6-ylsulfonyl)thiophene-3-carboxylic acid
CID 60861409
2,3-dihydroindol-1-yl-[1-[4-(morpholine-4-carbonyl)thiophen-2-yl]sulfonylpiperidin-4-yl]methanone
CID 53074769
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(4-pyridin-4-yl-1,3-thiazol-2-yl)benzamide
CID 4067307
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 4161296
morpholin-4-yl-(5-piperidin-1-ylsulfonylthiophen-3-yl)methanone
CID 50777436
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(2,4,6-trimethyl-3-pyridinyl)benzamide
CID 86929541
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)benzamide
CID 35864868
N-(6-methyl-2-pyridinyl)-1-[4-(morpholine-4-carbonyl)thiophen-2-yl]sulfonylpiperidine-4-carboxamide
CID 53074753
N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)benzamide
CID 163309179
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 6503837

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide?
The IUPAC name of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide (CID 146147933) is 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide?
The canonical SMILES for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide is O=C(Nc1nc(N2CCOCC2)n[nH]1)c1csc(S(=O)(=O)N2CCc3ccccc3C2)c1.
What is the InChIKey of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide?
The InChIKey is DZGKLTPJYJEVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O4S2/c27-18(21-19-22-20(24-23-19)25-7-9-30-10-8-25)16-11-17(31-13-16)32(28,29)26-6-5-14-3-1-2-4-15(14)12-26/h1-4,11,13H,5-10,12H2,(H2,21,22,23,24,27).
What are the key properties of 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide?
5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide has a molecular weight of 474.57 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-morpholin-4-yl-1H-1,2,4-triazol-5-yl)thiophene-3-carboxamide is sourced from PubChem (CID 146147933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).