3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

C25H33N7O5S2 — CID 123707998

IUPAC3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCc2noc(C(=O)NCc3nnc(CN4CCCC4)s3)n2)C2CC2)c(C)c1
InChIInChI=1S/C25H33N7O5S2/c1-16-12-19(36-3)13-17(2)23(16)39(34,35)32(18-6-7-18)11-8-20-27-25(37-30-20)24(33)26-14-21-28-29-22(38-21)15-31-9-4-5-10-31/h12-13,18H,4-11,14-15H2,1-3H3,(H,26,33)
InChIKeyDKHZLRVNXGLQNT-UHFFFAOYSA-N
MW575.72 g/mol
LogP2.47
Rot. Bonds12

About 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide

3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 123707998) has the molecular formula C25H33N7O5S2 and a molecular weight of 575.72 g/mol. Its IUPAC name is 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID123707998
Molecular FormulaC25H33N7O5S2
Molecular Weight575.72 g/mol
Exact Mass575.20
IUPAC Name3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCOc1cc(C)c(S(=O)(=O)N(CCc2noc(C(=O)NCc3nnc(CN4CCCC4)s3)n2)C2CC2)c(C)c1
InChIInChI=1S/C25H33N7O5S2/c1-16-12-19(36-3)13-17(2)23(16)39(34,35)32(18-6-7-18)11-8-20-27-25(37-30-20)24(33)26-14-21-28-29-22(38-21)15-31-9-4-5-10-31/h12-13,18H,4-11,14-15H2,1-3H3,(H,26,33)
InChIKeyDKHZLRVNXGLQNT-UHFFFAOYSA-N
XLogP2.47
TPSA143.65 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide with MolForge

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Related Compounds

4-methoxy-N,2,6-trimethyl-N-[[5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]-1,2,4-oxadiazol-3-yl]methyl]benzenesulfonamide
CID 46175724
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
methyl 2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetate
CID 58393291
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 59401672
2-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethoxy]acetic acid;ethane;methanethiol
CID 143873788
2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 123345231
4-methoxy-2,6-dimethylbenzenethiol;N-methyl-2-(methylaminomethyl)-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,3-oxazole-4-carboxamide
CID 143943365
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
2-[[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]methyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1,3-oxazole-4-carboxamide
CID 46176159
5-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethyl]-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]furan-3-carboxamide
CID 123840592
3-[2-(4-methoxyphenyl)sulfonylethyl]-N-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133965
N-cyclopropyl-4-methoxy-2,6-dimethyl-N-[[4-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]furan-2-yl]methyl]benzenesulfonamide
CID 58393348

Frequently Asked Questions

What is the IUPAC name of 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide (CID 123707998) is 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is COc1cc(C)c(S(=O)(=O)N(CCc2noc(C(=O)NCc3nnc(CN4CCCC4)s3)n2)C2CC2)c(C)c1.
What is the InChIKey of 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is DKHZLRVNXGLQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O5S2/c1-16-12-19(36-3)13-17(2)23(16)39(34,35)32(18-6-7-18)11-8-20-27-25(37-30-20)24(33)26-14-21-28-29-22(38-21)15-31-9-4-5-10-31/h12-13,18H,4-11,14-15H2,1-3H3,(H,26,33).
What are the key properties of 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide?
3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 575.72 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]ethyl]-N-[[5-(pyrrolidin-1-ylmethyl)-1,3,4-thiadiazol-2-yl]methyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 123707998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).