[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

C17H20FN6OS+ — CID 163817130

IUPAC[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
SMILESNC=C(C=[NH2+])c1cc(O)c(-c2nnc(N3CC4CNCC4C3)s2)c(F)c1
InChIInChI=1S/C17H19FN6OS/c18-13-1-9(10(3-19)4-20)2-14(25)15(13)16-22-23-17(26-16)24-7-11-5-21-6-12(11)8-24/h1-4,11-12,19,21,25H,5-8,20H2/p+1
InChIKeyNSHQSMOUMMBPFY-UHFFFAOYSA-O
MW375.45 g/mol
LogP-0.17
Rot. Bonds4

About [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

[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 (PubChem CID 163817130) has the molecular formula C17H20FN6OS+ and a molecular weight of 375.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID163817130
Molecular FormulaC17H20FN6OS+
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name[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
SMILESNC=C(C=[NH2+])c1cc(O)c(-c2nnc(N3CC4CNCC4C3)s2)c(F)c1
InChIInChI=1S/C17H19FN6OS/c18-13-1-9(10(3-19)4-20)2-14(25)15(13)16-22-23-17(26-16)24-7-11-5-21-6-12(11)8-24/h1-4,11-12,19,21,25H,5-8,20H2/p+1
InChIKeyNSHQSMOUMMBPFY-UHFFFAOYSA-O
XLogP-0.17
TPSA112.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

(Z)-2-[3-fluoro-5-methoxy-4-[5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1,3,4-thiadiazol-2-yl]phenyl]-3-iminoprop-1-en-1-amine
CID 129221317
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
2-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 136611492
2-[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-(1H-pyrazol-4-yl)phenol
CID 137122326
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-[5-[(3aR,6aR)-3a-amino-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 146292398
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
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
5-(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 174101053
2-[5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1,3,4-thiadiazol-2-yl]-3-fluoro-5-(1H-pyrazol-4-yl)phenol
CID 157490084

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC=C(C=[NH2+])c1cc(O)c(-c2nnc(N3CC4CNCC4C3)s2)c(F)c1.
What is the InChIKey of [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?
The InChIKey is NSHQSMOUMMBPFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19FN6OS/c18-13-1-9(10(3-19)4-20)2-14(25)15(13)16-22-23-17(26-16)24-7-11-5-21-6-12(11)8-24/h1-4,11-12,19,21,25H,5-8,20H2/p+1.
What are the key properties of [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?
[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 has a molecular weight of 375.45 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 163817130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).