N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide

C27H40N6O5S — CID 46175636

IUPACN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)n2)C2CC2)c(C)c1
InChIInChI=1S/C27H40N6O5S/c1-19-14-23(37-4)15-20(2)25(19)39(35,36)33(22-7-8-22)18-24-28-26(38-29-24)27(34)32-12-10-31(11-13-32)17-21-6-5-9-30(3)16-21/h14-15,21-22H,5-13,16-18H2,1-4H3
InChIKeyVIQHSYHYLBIILG-UHFFFAOYSA-N
MW560.72 g/mol
LogP2.15
Rot. Bonds9

About N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide (PubChem CID 46175636) has the molecular formula C27H40N6O5S and a molecular weight of 560.72 g/mol. Its IUPAC name is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
PubChem CID46175636
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)n2)C2CC2)c(C)c1
InChIInChI=1S/C27H40N6O5S/c1-19-14-23(37-4)15-20(2)25(19)39(35,36)33(22-7-8-22)18-24-28-26(38-29-24)27(34)32-12-10-31(11-13-32)17-21-6-5-9-30(3)16-21/h14-15,21-22H,5-13,16-18H2,1-4H3
InChIKeyVIQHSYHYLBIILG-UHFFFAOYSA-N
XLogP2.15
TPSA112.32 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.72
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46175204
3-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 46175727
4-methoxy-N,2,6-trimethyl-N-[[5-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
CID 46175819
4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetamide
CID 46175821
4-methoxy-N,2,6-trimethyl-N-[[5-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46176318
N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46176490
N-cyclopropyl-N-[[5-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 46176492
4-methoxy-N,2,6-trimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67329229
3-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-5-carboxamide;2,2,2-trifluoroacetamide
CID 87359637
N-[[3-[4-[4-(dimethylamino)butyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 46175205
5-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-methyl-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 46175208
N-Cyclopropyl-4-methoxy-2,6-dimethyl-N-{[5-({4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl}carbonyl)-1,2,4-oxadiazol-3-yl]methyl}benzenesulfonamide
CID 46175637

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide (CID 46175636) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(Cc2noc(C(=O)N3CCN(CC4CCCN(C)C4)CC3)n2)C2CC2)c(C)c1.
What is the InChIKey of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
The InChIKey is VIQHSYHYLBIILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-19-14-23(37-4)15-20(2)25(19)39(35,36)33(22-7-8-22)18-24-28-26(38-29-24)27(34)32-12-10-31(11-13-32)17-21-6-5-9-30(3)16-21/h14-15,21-22H,5-13,16-18H2,1-4H3.
What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide?
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide has a molecular weight of 560.72 g/mol, XLogP of 2.15, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-3-yl)methyl]piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 46175636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).