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

C27H40N6O5S — CID 58393274

IUPACN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)C2CC2)c(C)c1
InChIInChI=1S/C27H40N6O5S/c1-19-15-23(37-4)16-20(2)25(19)39(35,36)33(22-5-6-22)18-24-28-29-26(38-24)27(34)32-13-11-31(12-14-32)17-21-7-9-30(3)10-8-21/h15-16,21-22H,5-14,17-18H2,1-4H3
InChIKeyWKLPVARDHMEFCM-UHFFFAOYSA-N
MW560.72 g/mol
LogP2.15
Rot. Bonds9

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

N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide (PubChem CID 58393274) 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-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
PubChem CID58393274
Molecular FormulaC27H40N6O5S
Molecular Weight560.72 g/mol
Exact Mass560.28
IUPAC NameN-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide
SMILESCOc1cc(C)c(S(=O)(=O)N(Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)C2CC2)c(C)c1
InChIInChI=1S/C27H40N6O5S/c1-19-15-23(37-4)16-20(2)25(19)39(35,36)33(22-5-6-22)18-24-28-29-26(38-24)27(34)32-13-11-31(12-14-32)17-21-7-9-30(3)10-8-21/h15-16,21-22H,5-14,17-18H2,1-4H3
InChIKeyWKLPVARDHMEFCM-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-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 58393405
[5-[[(4-methoxy-2,6-dimethylphenyl)sulfanyl-methylamino]methyl]-1,3,4-oxadiazol-2-yl]-[4-[(1-methylpiperidin-4-yl)methyl]piperazin-1-yl]methanone
CID 143943590
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
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
CID 58393348
[(4-methoxy-2,5,6-trimethylcyclohexa-1,3-dien-1-yl)sulfonyl-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]amino] 2,2,2-trifluoroacetate
CID 123223277
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
CID 46175822
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 67329402
N-cyclopropyl-N-[[4-[4-[3-(dimethylamino)propyl]piperazine-1-carbonyl]furan-2-yl]methyl]-4-methoxy-2,6-dimethylbenzenesulfonamide
CID 58393022
[4-[(1-cyclobutylpiperidin-4-yl)methyl]piperazin-1-yl]-[5-(methylaminomethyl)-1,3,4-oxadiazol-2-yl]methanone;4-methoxy-2,6-dimethylbenzenethiol
CID 143943441
tert-butyl 4-[2-[[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]methyl]-1,3-oxazole-4-carbonyl]piperazine-1-carboxylate
CID 58393186
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
CID 58393155
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-(4-pyridin-4-ylpiperazine-1-carbonyl)-1,3-oxazol-2-yl]methyl]benzenesulfonamide
CID 58393246

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide (CID 58393274) is N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide is COc1cc(C)c(S(=O)(=O)N(Cc2nnc(C(=O)N3CCN(CC4CCN(C)CC4)CC3)o2)C2CC2)c(C)c1.
What is the InChIKey of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is WKLPVARDHMEFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O5S/c1-19-15-23(37-4)16-20(2)25(19)39(35,36)33(22-5-6-22)18-24-28-29-26(38-24)27(34)32-13-11-31(12-14-32)17-21-7-9-30(3)10-8-21/h15-16,21-22H,5-14,17-18H2,1-4H3.
What are the key properties of N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide?
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[5-[4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-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-4-yl)methyl]piperazine-1-carbonyl]-1,3,4-oxadiazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 58393274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).