3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

C20H18F2N6O2S2 — CID 90269190

IUPAC3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H18F2N6O2S2/c1-12-24-25-19(31-12)27-20(8-3-9-23,13-4-2-5-15(10-13)28(29)30)32-18(26-27)16-11-14(21)6-7-17(16)22/h2,4-7,10-11H,3,8-9,23H2,1H3
InChIKeyAXIWCPAQSAIGEX-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.54
Rot. Bonds7

About 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine

3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 90269190) has the molecular formula C20H18F2N6O2S2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID90269190
Molecular FormulaC20H18F2N6O2S2
Molecular Weight476.53 g/mol
Exact Mass476.09
IUPAC Name3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2cccc([N+](=O)[O-])c2)s1
InChIInChI=1S/C20H18F2N6O2S2/c1-12-24-25-19(31-12)27-20(8-3-9-23,13-4-2-5-15(10-13)28(29)30)32-18(26-27)16-11-14(21)6-7-17(16)22/h2,4-7,10-11H,3,8-9,23H2,1H3
InChIKeyAXIWCPAQSAIGEX-UHFFFAOYSA-N
XLogP4.54
TPSA110.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-1-(3-nitrophenyl)propan-1-amine
CID 87573950
3-[5-(2,5-difluorophenyl)-3-(4-nitropyrimidin-2-yl)-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 68502165
2-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-5,5-dimethyl-1,3-thiazol-4-one
CID 68502954
3-[5-(2,5-difluorophenyl)-2-(2-methylphenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-1,3,4-thiadiazol-2-yl]-1-(2-methylphenyl)propan-1-amine
CID 68507562
3-[5-(2,5-difluorophenyl)-3-hydroxy-2-phenyl-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 69142980
5-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-ethyl-3H-1,3,4-oxadiazole-2-carboxylic acid
CID 68781629
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N-methyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67418242
2-(3-aminopropyl)-5-(2,5-difluorophenyl)-N,N-diethyl-2-phenyl-1,3,4-thiadiazole-3-carboxamide
CID 67415479
(2R)-1-[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-2-methoxybutan-1-one
CID 11690595
3-[5-(2,5-difluorophenyl)-2-phenyl-3-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 172689164
[2-(3-aminopropyl)-5-(2,5-difluorophenyl)-2-phenyl-1,3,4-thiadiazol-3-yl]-cyclopentylmethanone
CID 11611689
2-[3-[5-(2,5-difluorophenyl)-3-(2-methylpropanoyl)-2-phenyl-1,3,4-thiadiazol-2-yl]propyl]-1-methoxyguanidine
CID 59193001

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 90269190) is 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is Cc1nnc(N2N=C(c3cc(F)ccc3F)SC2(CCCN)c2cccc([N+](=O)[O-])c2)s1.
What is the InChIKey of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is AXIWCPAQSAIGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O2S2/c1-12-24-25-19(31-12)27-20(8-3-9-23,13-4-2-5-15(10-13)28(29)30)32-18(26-27)16-11-14(21)6-7-17(16)22/h2,4-7,10-11H,3,8-9,23H2,1H3.
What are the key properties of 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 476.53 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2,5-difluorophenyl)-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 90269190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).