(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H25ClN4O4S — CID 41154787

IUPAC(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O
InChIInChI=1S/C23H25ClN4O4S/c1-15(2)27(14-21-25-26-22(32-21)18-10-6-7-11-19(18)24)23(29)20-12-16-8-4-5-9-17(16)13-28(20)33(3,30)31/h4-11,15,20H,12-14H2,1-3H3/t20-/m1/s1
InChIKeyRSXLEUKEOMZNGX-HXUWFJFHSA-N
MW489.00 g/mol
LogP3.51
Rot. Bonds6

About (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41154787) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41154787
Molecular FormulaC23H25ClN4O4S
Molecular Weight489.00 g/mol
Exact Mass488.13
IUPAC Name(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O
InChIInChI=1S/C23H25ClN4O4S/c1-15(2)27(14-21-25-26-22(32-21)18-10-6-7-11-19(18)24)23(29)20-12-16-8-4-5-9-17(16)13-28(20)33(3,30)31/h4-11,15,20H,12-14H2,1-3H3/t20-/m1/s1
InChIKeyRSXLEUKEOMZNGX-HXUWFJFHSA-N
XLogP3.51
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.00
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

1-(4-chlorobenzoyl)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropylpiperidine-3-carboxamide
CID 16257913
4-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-morpholin-4-ylsulfonylbenzamide
CID 16557594
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-morpholinosulfonyl-benzamide
CID 16557598
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(2,6-dimethylmorpholino)sulfonyl-benzamide
CID 24979434
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24981697
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonyl-N-propylbenzamide
CID 24684525
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-methyl-5-morpholin-4-ylsulfonylbenzamide
CID 16557633
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 24819938
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluoro-5-morpholin-4-ylsulfonyl-N-propylbenzamide
CID 24979293
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-cyclopropyl-2-fluoro-5-morpholin-4-ylsulfonylbenzamide
CID 24982619
2-chloro-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-fluoro-N-propylbenzamide
CID 8010886
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-morpholin-4-ylsulfonyl-N-propylbenzamide
CID 24684504

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41154787) is (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)N(Cc1nnc(-c2ccccc2Cl)o1)C(=O)[C@H]1Cc2ccccc2CN1S(C)(=O)=O.
What is the InChIKey of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is RSXLEUKEOMZNGX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-15(2)27(14-21-25-26-22(32-21)18-10-6-7-11-19(18)24)23(29)20-12-16-8-4-5-9-17(16)13-28(20)33(3,30)31/h4-11,15,20H,12-14H2,1-3H3/t20-/m1/s1.
What are the key properties of (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 489.00 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylsulfonyl-N-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41154787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).