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

C20H20FN5O3S2 — CID 162645757

IUPACN-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C20H20FN5O3S2/c1-13(2)22-19-23-24-20(31-19)30-12-18(27)25(16-8-6-15(21)7-9-16)11-14-4-3-5-17(10-14)26(28)29/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyHTEHNYNIMMZYMH-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.73
Rot. Bonds9

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

N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 162645757) has the molecular formula C20H20FN5O3S2 and a molecular weight of 461.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID162645757
Molecular FormulaC20H20FN5O3S2
Molecular Weight461.54 g/mol
Exact Mass461.10
IUPAC NameN-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(C)Nc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C20H20FN5O3S2/c1-13(2)22-19-23-24-20(31-19)30-12-18(27)25(16-8-6-15(21)7-9-16)11-14-4-3-5-17(10-14)26(28)29/h3-10,13H,11-12H2,1-2H3,(H,22,23)
InChIKeyHTEHNYNIMMZYMH-UHFFFAOYSA-N
XLogP4.73
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.73
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 N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 162645757) is N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(C)Nc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1.
What is the InChIKey of N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is HTEHNYNIMMZYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O3S2/c1-13(2)22-19-23-24-20(31-19)30-12-18(27)25(16-8-6-15(21)7-9-16)11-14-4-3-5-17(10-14)26(28)29/h3-10,13H,11-12H2,1-2H3,(H,22,23).
What are the key properties of N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 461.54 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 162645757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).