3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C23H25N5O5S — CID 142883449

IUPAC3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)C1=CC2C=CC=CC2O1
InChIInChI=1S/C23H25N5O5S/c1-13(2)19(18-12-14-8-5-6-11-17(14)33-18)25-22-21(26-34(31,32)27-22)24-16-10-7-9-15(20(16)29)23(30)28(3)4/h5-12,14,17,19,29H,1H2,2-4H3,(H,24,26)(H,25,27)/t14?,17?,19-/m1/s1
InChIKeyQMRAKSXKLWFERK-ITXXBFQVSA-N
MW483.55 g/mol
LogP2.12
Rot. Bonds5

About 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 142883449) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID142883449
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESC=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)C1=CC2C=CC=CC2O1
InChIInChI=1S/C23H25N5O5S/c1-13(2)19(18-12-14-8-5-6-11-17(14)33-18)25-22-21(26-34(31,32)27-22)24-16-10-7-9-15(20(16)29)23(30)28(3)4/h5-12,14,17,19,29H,1H2,2-4H3,(H,24,26)(H,25,27)/t14?,17?,19-/m1/s1
InChIKeyQMRAKSXKLWFERK-ITXXBFQVSA-N
XLogP2.12
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(R)-(4,5-dimethylfuran-2-yl)-methyliodanuidylmethyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 147993736
3-[(4-benzylimino-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594738
3-[[4-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 135405057
2-hydroxy-N,N-dimethyl-3-[[4-[(5-methylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzamide
CID 142883388
3-[[4-[(4-ethylfuran-2-yl)methylimino]-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594740
2-(dimethylcarbamoyl)-6-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenolate
CID 163996774
2-hydroxy-3-[[4-[(1R)-2-methyl-1-(4-propan-2-ylfuran-2-yl)prop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]benzonitrile
CID 142883611
2-[2-(dimethylamino)cyclopropyl]-6-[[4-[(1S)-2-fluoro-2-methyl-1-(5-methylfuran-2-yl)propyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]phenol
CID 142882899
3-[[4-[(1R)-2,2-dimethyl-1-phenylpropyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzenesulfonamide
CID 135430396
3-[[4-[[(1R)-1-(furan-2-yl)-2-methylprop-2-enyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142883144
3-amino-2-hydroxy-N,N-dimethylbenzamide;3,4-dimethoxy-1,2,5-thiadiazole 1,1-dioxide;2-hydroxy-3-[(4-methoxy-1,1-dioxo-1,2,5-thiadiazol-3-yl)amino]-N,N-dimethylbenzamide;methane
CID 158082172
3-(chloroamino)-2-hydroxy-N,N-dimethylbenzamide
CID 88939329

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 142883449) is 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]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-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is C=C(C)[C@@H](/N=C1\NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1O)C1=CC2C=CC=CC2O1.
What is the InChIKey of 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is QMRAKSXKLWFERK-ITXXBFQVSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-13(2)19(18-12-14-8-5-6-11-17(14)33-18)25-22-21(26-34(31,32)27-22)24-16-10-7-9-15(20(16)29)23(30)28(3)4/h5-12,14,17,19,29H,1H2,2-4H3,(H,24,26)(H,25,27)/t14?,17?,19-/m1/s1.
What are the key properties of 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 483.55 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(1R)-1-(3a,7a-dihydro-1-benzofuran-2-yl)-2-methylprop-2-enyl]imino-1,1-dioxo-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 142883449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).