5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol

C21H29FN6OS — CID 155274950

IUPAC5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol
SMILES[H]/N=C/C(=C\N)c1cc(O)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C21H29FN6OS/c1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13(10-23)11-24/h6-7,10-11,14,23,27,29H,8-9,24H2,1-5H3/b13-11+,23-10+
InChIKeyGJUATRBXDSZBLH-HUOCIFALSA-N
MW432.57 g/mol
LogP3.74
Rot. Bonds5

About 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol

5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol (PubChem CID 155274950) has the molecular formula C21H29FN6OS and a molecular weight of 432.57 g/mol. Its IUPAC name is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol.

Molecular Properties

Compound Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol
PubChem CID155274950
Molecular FormulaC21H29FN6OS
Molecular Weight432.57 g/mol
Exact Mass432.21
IUPAC Name5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol
SMILES[H]/N=C/C(=C\N)c1cc(O)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1
InChIInChI=1S/C21H29FN6OS/c1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13(10-23)11-24/h6-7,10-11,14,23,27,29H,8-9,24H2,1-5H3/b13-11+,23-10+
InChIKeyGJUATRBXDSZBLH-HUOCIFALSA-N
XLogP3.74
TPSA111.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-Difluoro-2-(5-(methyl(2,2,6,6-tetramethylpiperidin-4-yl)amino)-1,3,4-thiadiazol-2-yl)-5-(1H-pyrazol-4-yl)phenol
CID 136242969
3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]-5-(1H-pyrazol-4-yl)phenol
CID 136611482
4-[3-Hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenyl]-1-methylpyridin-2-one
CID 136611496
3-Hydroxy-4-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]benzonitrile
CID 164620972
5-[4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2,3-difluoro-6-methoxyphenyl]-N-methyl-N-(2,2,6,6-tetramethylpiperidin-4-yl)-1,3,4-thiadiazol-2-amine
CID 90317087
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3,4-difluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol
CID 136499182
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(3,3-dipropylazetidin-1-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
CID 144674671
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[5-(2,7-diazaspiro[3.5]nonan-2-yl)-1,3,4-thiadiazol-2-yl]-3-fluorophenol
CID 144674677
2-[5-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluorophenol
CID 144674683
[2-[4-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-3-fluoro-5-hydroxyphenyl]-3-aminoprop-2-enylidene]azanium
CID 163817130
2-[5-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]-5-(1-amino-3-iminoprop-1-en-2-yl)-3-fluorophenol
CID 163817131
[2-[cyclopropyl-[5-[5-fluoro-2-hydroxy-4-(4-hydroxy-3-methyl-4H-pyrimidin-6-yl)phenyl]-1,3,4-thiadiazol-2-yl]amino]-3-fluorocyclopentyl]methyl-methylazanium
CID 164975095

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol?
The IUPAC name of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol (CID 155274950) is 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol.
What is the SMILES notation for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol?
The canonical SMILES for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol is [H]/N=C/C(=C\N)c1cc(O)c(-c2nnc(N(C)C3CC(C)(C)NC(C)(C)C3)s2)c(F)c1.
What is the InChIKey of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol?
The InChIKey is GJUATRBXDSZBLH-HUOCIFALSA-N. The full InChI is InChI=1S/C21H29FN6OS/c1-20(2)8-14(9-21(3,4)27-20)28(5)19-26-25-18(30-19)17-15(22)6-12(7-16(17)29)13(10-23)11-24/h6-7,10-11,14,23,27,29H,8-9,24H2,1-5H3/b13-11+,23-10+.
What are the key properties of 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol?
5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol has a molecular weight of 432.57 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-3-fluoro-2-[5-[methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,3,4-thiadiazol-2-yl]phenol is sourced from PubChem (CID 155274950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).