3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

C22H24N6O4S — CID 173488707

IUPAC3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](/N=c1\[nH][s+]([O-])nc1N(N)c1cccc(C(=O)N(C)C)c1O)c1cc2ccccc2o1
InChIInChI=1S/C22H24N6O4S/c1-4-15(18-12-13-8-5-6-11-17(13)32-18)24-20-21(26-33(31)25-20)28(23)16-10-7-9-14(19(16)29)22(30)27(2)3/h5-12,15,29H,4,23H2,1-3H3,(H,24,25)/t15-,33?/m1/s1
InChIKeyLIDYXLPPKXIVCX-FJNJALAMSA-N
MW468.54 g/mol
LogP3.35
Rot. Bonds6

About 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (PubChem CID 173488707) has the molecular formula C22H24N6O4S and a molecular weight of 468.54 g/mol. Its IUPAC name is 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
PubChem CID173488707
Molecular FormulaC22H24N6O4S
Molecular Weight468.54 g/mol
Exact Mass468.16
IUPAC Name3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
SMILESCC[C@@H](/N=c1\[nH][s+]([O-])nc1N(N)c1cccc(C(=O)N(C)C)c1O)c1cc2ccccc2o1
InChIInChI=1S/C22H24N6O4S/c1-4-15(18-12-13-8-5-6-11-17(13)32-18)24-20-21(26-33(31)25-20)28(23)16-10-7-9-14(19(16)29)22(30)27(2)3/h5-12,15,29H,4,23H2,1-3H3,(H,24,25)/t15-,33?/m1/s1
InChIKeyLIDYXLPPKXIVCX-FJNJALAMSA-N
XLogP3.35
TPSA147.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-benzofuran-2-yl-(2-ethyl-3-hydroxyphenyl)methanone
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[4-[(1E,3Z)-1-aminohexa-1,3,5-trienyl]piperazin-1-yl]-[2-hydroxy-3-[[4-[(1R)-1-(5-methylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]phenyl]methanone
CID 173488730
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1R)-1-phenylpropyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]-6-(trifluoromethyl)benzamide
CID 173478784
2-hydroxy-N,N-dimethyl-3-[[1-oxido-4-[(1S)-2,2,2-trifluoro-1-phenylethyl]imino-1,2,5-thiadiazol-1-ium-3-yl]amino]benzamide
CID 173478775
2-[1-benzofuran-2-carbonyl(methyl)amino]benzoic acid
CID 43823107
6-chloro-2-hydroxy-3-[[4-[(1R)-1-(5-methyl-4-propan-2-ylfuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]benzenesulfonamide
CID 173481728
N-(1-hydroxypropan-2-yl)-N-methyl-2-oxochromene-3-carboxamide
CID 109388309
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-1-benzofuran-2-carboxamide
CID 76987759
5-amino-N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-2-methylbenzamide
CID 120625514
3-[amino-[2-[(5-methylfuran-2-yl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142810453
3-[amino-[1-oxo-4-[(4-propan-2-ylfuran-2-yl)methylamino]-1,2,5-thiadiazol-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 142883634

Frequently Asked Questions

What is the IUPAC name of 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide (CID 173488707) is 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is CC[C@@H](/N=c1\[nH][s+]([O-])nc1N(N)c1cccc(C(=O)N(C)C)c1O)c1cc2ccccc2o1.
What is the InChIKey of 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
The InChIKey is LIDYXLPPKXIVCX-FJNJALAMSA-N. The full InChI is InChI=1S/C22H24N6O4S/c1-4-15(18-12-13-8-5-6-11-17(13)32-18)24-20-21(26-33(31)25-20)28(23)16-10-7-9-14(19(16)29)22(30)27(2)3/h5-12,15,29H,4,23H2,1-3H3,(H,24,25)/t15-,33?/m1/s1.
What are the key properties of 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide?
3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide has a molecular weight of 468.54 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-[4-[(1R)-1-(1-benzofuran-2-yl)propyl]imino-1-oxido-1,2,5-thiadiazol-1-ium-3-yl]amino]-2-hydroxy-N,N-dimethylbenzamide is sourced from PubChem (CID 173488707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).