2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole

C21H22N2O3S2 — CID 20971715

IUPAC2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(-c2cnc(C3CCCC3)o2)s1)N1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O3S2/c24-28(25,23-12-11-15-5-1-4-8-17(15)14-23)20-10-9-19(27-20)18-13-22-21(26-18)16-6-2-3-7-16/h1,4-5,8-10,13,16H,2-3,6-7,11-12,14H2
InChIKeyKGSVKGDCNWHYGR-UHFFFAOYSA-N
MW414.55 g/mol
LogP4.81
Rot. Bonds4

About 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole

2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole (PubChem CID 20971715) has the molecular formula C21H22N2O3S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole
PubChem CID20971715
Molecular FormulaC21H22N2O3S2
Molecular Weight414.55 g/mol
Exact Mass414.11
IUPAC Name2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole
SMILESO=S(=O)(c1ccc(-c2cnc(C3CCCC3)o2)s1)N1CCc2ccccc2C1
InChIInChI=1S/C21H22N2O3S2/c24-28(25,23-12-11-15-5-1-4-8-17(15)14-23)20-10-9-19(27-20)18-13-22-21(26-18)16-6-2-3-7-16/h1,4-5,8-10,13,16H,2-3,6-7,11-12,14H2
InChIKeyKGSVKGDCNWHYGR-UHFFFAOYSA-N
XLogP4.81
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(2-cyclopropyl-1,3-oxazol-5-yl)thiophen-2-yl]sulfonylmorpholine
CID 53102949
N-benzyl-5-(2-cyclopentyl-1,3-oxazol-5-yl)thiophene-2-sulfonamide
CID 53103169
5-(2-cyclopropyl-1,3-oxazol-5-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)thiophene-2-sulfonamide
CID 53102929
5-(2-cyclopentyl-1,3-oxazol-5-yl)-N-(2,6-dimethylphenyl)thiophene-2-sulfonamide
CID 53103094
5-(2-cyclopentyl-1,3-oxazol-5-yl)-N-(2,3-dimethylphenyl)thiophene-2-sulfonamide
CID 53103093
5-(2-cyclobutyl-1,3-oxazol-5-yl)-N-(2,4,6-trimethylphenyl)thiophene-2-sulfonamide
CID 53103014
5-(2-cyclobutyl-1,3-oxazol-5-yl)-N-[(2-ethoxyphenyl)methyl]thiophene-2-sulfonamide
CID 53103065
5-(2-cyclopentyl-1,3-oxazol-5-yl)-N-[[4-(dimethylamino)phenyl]methyl]thiophene-2-sulfonamide
CID 53103180
5-(2-cyclopropyl-1,3-oxazol-5-yl)-N-[(2-methylphenyl)methyl]thiophene-2-sulfonamide
CID 53102953
5-(2-cyclobutyl-1,3-oxazol-5-yl)-N-[(5-methylfuran-2-yl)methyl]thiophene-2-sulfonamide
CID 53103047
5-(2-cyclobutyl-1,3-oxazol-5-yl)-N-(3,4,5-trimethoxyphenyl)thiophene-2-sulfonamide
CID 53103004
5-(2-cyclobutyl-1,3-oxazol-5-yl)-N-[4-(trifluoromethoxy)phenyl]thiophene-2-sulfonamide
CID 53103050

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole?
The IUPAC name of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole (CID 20971715) is 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole.
What is the SMILES notation for 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole?
The canonical SMILES for 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole is O=S(=O)(c1ccc(-c2cnc(C3CCCC3)o2)s1)N1CCc2ccccc2C1.
What is the InChIKey of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole?
The InChIKey is KGSVKGDCNWHYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S2/c24-28(25,23-12-11-15-5-1-4-8-17(15)14-23)20-10-9-19(27-20)18-13-22-21(26-18)16-6-2-3-7-16/h1,4-5,8-10,13,16H,2-3,6-7,11-12,14H2.
What are the key properties of 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole?
2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole has a molecular weight of 414.55 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-5-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)thiophen-2-yl]-1,3-oxazole is sourced from PubChem (CID 20971715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).