6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide

C22H29N5O5S — CID 136594915

IUPAC6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
SMILESCC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1ccc(C(C)(C)C)c(C(=O)NC)c1O)c1ccc(C)o1
InChIInChI=1S/C22H29N5O5S/c1-7-14(16-11-8-12(2)32-16)24-19-20(27-33(30,31)26-19)25-15-10-9-13(22(3,4)5)17(18(15)28)21(29)23-6/h8-11,14,28H,7H2,1-6H3,(H,23,29)(H,24,26)(H,25,27)/t14-/m1/s1
InChIKeyGHGZWDMDPOLNJF-CQSZACIVSA-N
MW475.57 g/mol
LogP3.16
Rot. Bonds5

About 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide

6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide (PubChem CID 136594915) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide.

Molecular Properties

Compound Name6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
PubChem CID136594915
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
SMILESCC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1ccc(C(C)(C)C)c(C(=O)NC)c1O)c1ccc(C)o1
InChIInChI=1S/C22H29N5O5S/c1-7-14(16-11-8-12(2)32-16)24-19-20(27-33(30,31)26-19)25-15-10-9-13(22(3,4)5)17(18(15)28)21(29)23-6/h8-11,14,28H,7H2,1-6H3,(H,23,29)(H,24,26)(H,25,27)/t14-/m1/s1
InChIKeyGHGZWDMDPOLNJF-CQSZACIVSA-N
XLogP3.16
TPSA145.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?
The IUPAC name of 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide (CID 136594915) is 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide.
What is the SMILES notation for 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?
The canonical SMILES for 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide is CC[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1ccc(C(C)(C)C)c(C(=O)NC)c1O)c1ccc(C)o1.
What is the InChIKey of 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?
The InChIKey is GHGZWDMDPOLNJF-CQSZACIVSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-7-14(16-11-8-12(2)32-16)24-19-20(27-33(30,31)26-19)25-15-10-9-13(22(3,4)5)17(18(15)28)21(29)23-6/h8-11,14,28H,7H2,1-6H3,(H,23,29)(H,24,26)(H,25,27)/t14-/m1/s1.
What are the key properties of 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide?
6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide has a molecular weight of 475.57 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-hydroxy-N-methyl-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide is sourced from PubChem (CID 136594915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).