2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide

C19H18FN5O3S2 — CID 162652553

IUPAC2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
SMILESCCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C19H18FN5O3S2/c1-2-21-18-22-23-19(30-18)29-12-17(26)24(15-8-6-14(20)7-9-15)11-13-4-3-5-16(10-13)25(27)28/h3-10H,2,11-12H2,1H3,(H,21,22)
InChIKeyJLADPOSJKSYENK-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.34
Rot. Bonds9

About 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide

2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide (PubChem CID 162652553) has the molecular formula C19H18FN5O3S2 and a molecular weight of 447.52 g/mol. Its IUPAC name is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
PubChem CID162652553
Molecular FormulaC19H18FN5O3S2
Molecular Weight447.52 g/mol
Exact Mass447.08
IUPAC Name2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
SMILESCCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C19H18FN5O3S2/c1-2-21-18-22-23-19(30-18)29-12-17(26)24(15-8-6-14(20)7-9-15)11-13-4-3-5-16(10-13)25(27)28/h3-10H,2,11-12H2,1H3,(H,21,22)
InChIKeyJLADPOSJKSYENK-UHFFFAOYSA-N
XLogP4.34
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide (CID 162652553) is 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide is CCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
The InChIKey is JLADPOSJKSYENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S2/c1-2-21-18-22-23-19(30-18)29-12-17(26)24(15-8-6-14(20)7-9-15)11-13-4-3-5-16(10-13)25(27)28/h3-10H,2,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 162652553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).