2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol

C22H25N5O2S — CID 143076870

IUPAC2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol
SMILESC=C(c1cccc(NC2=NS(=O)N=C2N[C@@H](c2ccccc2)C2CC2)c1O)N(C)C
InChIInChI=1S/C22H25N5O2S/c1-14(27(2)3)17-10-7-11-18(20(17)28)23-21-22(26-30(29)25-21)24-19(16-12-13-16)15-8-5-4-6-9-15/h4-11,16,19,28H,1,12-13H2,2-3H3,(H,23,25)(H,24,26)/t19-,30?/m0/s1
InChIKeyDPPPVFHPXFNTNS-QUZMYUOTSA-N
MW423.54 g/mol
LogP3.47
Rot. Bonds6

About 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol

2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol (PubChem CID 143076870) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol.

Molecular Properties

Compound Name2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol
PubChem CID143076870
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol
SMILESC=C(c1cccc(NC2=NS(=O)N=C2N[C@@H](c2ccccc2)C2CC2)c1O)N(C)C
InChIInChI=1S/C22H25N5O2S/c1-14(27(2)3)17-10-7-11-18(20(17)28)23-21-22(26-30(29)25-21)24-19(16-12-13-16)15-8-5-4-6-9-15/h4-11,16,19,28H,1,12-13H2,2-3H3,(H,23,25)(H,24,26)/t19-,30?/m0/s1
InChIKeyDPPPVFHPXFNTNS-QUZMYUOTSA-N
XLogP3.47
TPSA89.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-amino-1-oxo-1,2,5-thiadiazol-3-yl)amino]-2-hydroxy-N,N-dimethylbenzamide
CID 136594862
3-[[2-[[(R)-cyclopropyl-(3-methyl-1,2-oxazol-5-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736389
N-[cyclopropyl(phenyl)methyl]-2-methylbenzamide
CID 51295877
4-[[cyclopropyl(phenyl)methyl]amino]phenol
CID 61313766
2-hydroxy-3-[[3-hydroxy-2-[[(R)-(1-methylcyclopropyl)-phenylmethyl]amino]-4-oxocyclobuten-1-yl]amino]-N,N-dimethylbenzamide
CID 142856752
2-hydroxy-N,N-dimethyl-3-[[4-oxo-3-[[(1S)-1-phenylpropyl]amino]spiro[bicyclo[3.1.0]hex-2-ene-6,1'-cyclopropane]-2-yl]amino]benzamide
CID 142180683
3-[[2-[[(R)-cyclopropyl-(4-methylthiophen-2-yl)methyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide
CID 58736659
N-[(S)-cyclopropyl(phenyl)methyl]methanesulfonamide
CID 94197122
N-[cyclopropyl(phenyl)methyl]-2-(trifluoromethyl)aniline
CID 63418971
N-[cyclopropyl(phenyl)methyl]prop-2-enamide
CID 43616558
4-[[4-[[(1R)-2,2-dimethyl-1-phenylpropyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-N-ethyl-3-hydroxythiophene-2-sulfonamide
CID 59675466

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol?
The IUPAC name of 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol (CID 143076870) is 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol.
What is the SMILES notation for 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol?
The canonical SMILES for 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol is C=C(c1cccc(NC2=NS(=O)N=C2N[C@@H](c2ccccc2)C2CC2)c1O)N(C)C.
What is the InChIKey of 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol?
The InChIKey is DPPPVFHPXFNTNS-QUZMYUOTSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-14(27(2)3)17-10-7-11-18(20(17)28)23-21-22(26-30(29)25-21)24-19(16-12-13-16)15-8-5-4-6-9-15/h4-11,16,19,28H,1,12-13H2,2-3H3,(H,23,25)(H,24,26)/t19-,30?/m0/s1.
What are the key properties of 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol?
2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol has a molecular weight of 423.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[(R)-cyclopropyl(phenyl)methyl]amino]-1-oxo-1,2,5-thiadiazol-3-yl]amino]-6-[1-(dimethylamino)ethenyl]phenol is sourced from PubChem (CID 143076870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).