3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide

C26H36N4O4S — CID 139417772

IUPAC3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C
InChIInChI=1S/C26H36N4O4S/c1-16(26(4,5)6)25(31)30-12-10-19(11-13-30)22-15-29(7)23-9-8-20(14-21(22)23)28-35(32,33)24-17(2)27-34-18(24)3/h8-9,14-16,19,28H,10-13H2,1-7H3/t16-/m0/s1
InChIKeyHMSGZGCRSJZDCE-INIZCTEOSA-N
MW500.67 g/mol
LogP4.97
Rot. Bonds5

About 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide

3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide (PubChem CID 139417772) has the molecular formula C26H36N4O4S and a molecular weight of 500.67 g/mol. Its IUPAC name is 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide
PubChem CID139417772
Molecular FormulaC26H36N4O4S
Molecular Weight500.67 g/mol
Exact Mass500.25
IUPAC Name3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C
InChIInChI=1S/C26H36N4O4S/c1-16(26(4,5)6)25(31)30-12-10-19(11-13-30)22-15-29(7)23-9-8-20(14-21(22)23)28-35(32,33)24-17(2)27-34-18(24)3/h8-9,14-16,19,28H,10-13H2,1-7H3/t16-/m0/s1
InChIKeyHMSGZGCRSJZDCE-INIZCTEOSA-N
XLogP4.97
TPSA97.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide?
The IUPAC name of 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide (CID 139417772) is 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide?
The canonical SMILES for 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)c(C1CCN(C(=O)[C@H](C)C(C)(C)C)CC1)cn2C.
What is the InChIKey of 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide?
The InChIKey is HMSGZGCRSJZDCE-INIZCTEOSA-N. The full InChI is InChI=1S/C26H36N4O4S/c1-16(26(4,5)6)25(31)30-12-10-19(11-13-30)22-15-29(7)23-9-8-20(14-21(22)23)28-35(32,33)24-17(2)27-34-18(24)3/h8-9,14-16,19,28H,10-13H2,1-7H3/t16-/m0/s1.
What are the key properties of 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide?
3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide has a molecular weight of 500.67 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[1-methyl-3-[1-[(2R)-2,3,3-trimethylbutanoyl]piperidin-4-yl]indol-5-yl]-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 139417772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).