3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C20H25N5O5S — CID 135539055

IUPAC3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccco2)C(C)(C)C)c1O
InChIInChI=1S/C20H25N5O5S/c1-20(2,3)16(14-10-7-11-30-14)22-18-17(23-31(28,29)24-18)21-13-9-6-8-12(15(13)26)19(27)25(4)5/h6-11,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyBDLSEEFGQREQHH-INIZCTEOSA-N
MW447.52 g/mol
LogP2.53
Rot. Bonds4

About 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 135539055) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID135539055
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccco2)C(C)(C)C)c1O
InChIInChI=1S/C20H25N5O5S/c1-20(2,3)16(14-10-7-11-30-14)22-18-17(23-31(28,29)24-18)21-13-9-6-8-12(15(13)26)19(27)25(4)5/h6-11,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyBDLSEEFGQREQHH-INIZCTEOSA-N
XLogP2.53
TPSA136.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.53
H-Bond Donors ≤ 53
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 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 135539055) is 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(NC2=NS(=O)(=O)N/C2=N\[C@@H](c2ccco2)C(C)(C)C)c1O.
What is the InChIKey of 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is BDLSEEFGQREQHH-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-20(2,3)16(14-10-7-11-30-14)22-18-17(23-31(28,29)24-18)21-13-9-6-8-12(15(13)26)19(27)25(4)5/h6-11,16,26H,1-5H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 447.52 g/mol, XLogP of 2.53, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-(furan-2-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 135539055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).