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

C22H28FN5O4S — CID 142882899

IUPAC2-[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
SMILESCc1ccc([C@H](/N=C2\NS(=O)(=O)N=C2Nc2cccc(C3CC3N(C)C)c2O)C(C)(C)F)o1
InChIInChI=1S/C22H28FN5O4S/c1-12-9-10-17(32-12)19(22(2,3)23)25-21-20(26-33(30,31)27-21)24-15-8-6-7-13(18(15)29)14-11-16(14)28(4)5/h6-10,14,16,19,29H,11H2,1-5H3,(H,24,26)(H,25,27)/t14?,16?,19-/m0/s1
InChIKeyFKLAXVHGKQHLNL-KJXMEXGPSA-N
MW477.56 g/mol
LogP3.26
Rot. Bonds6

About 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

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 (PubChem CID 142882899) has the molecular formula C22H28FN5O4S and a molecular weight of 477.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID142882899
Molecular FormulaC22H28FN5O4S
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC Name2-[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
SMILESCc1ccc([C@H](/N=C2\NS(=O)(=O)N=C2Nc2cccc(C3CC3N(C)C)c2O)C(C)(C)F)o1
InChIInChI=1S/C22H28FN5O4S/c1-12-9-10-17(32-12)19(22(2,3)23)25-21-20(26-33(30,31)27-21)24-15-8-6-7-13(18(15)29)14-11-16(14)28(4)5/h6-10,14,16,19,29H,11H2,1-5H3,(H,24,26)(H,25,27)/t14?,16?,19-/m0/s1
InChIKeyFKLAXVHGKQHLNL-KJXMEXGPSA-N
XLogP3.26
TPSA119.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.26
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc([C@H](/N=C2\NS(=O)(=O)N=C2Nc2cccc(C3CC3N(C)C)c2O)C(C)(C)F)o1.
What is the InChIKey of 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?
The InChIKey is FKLAXVHGKQHLNL-KJXMEXGPSA-N. The full InChI is InChI=1S/C22H28FN5O4S/c1-12-9-10-17(32-12)19(22(2,3)23)25-21-20(26-33(30,31)27-21)24-15-8-6-7-13(18(15)29)14-11-16(14)28(4)5/h6-10,14,16,19,29H,11H2,1-5H3,(H,24,26)(H,25,27)/t14?,16?,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 477.56 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142882899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).