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

C21H22FN5O3S2 — CID 162660997

IUPAC2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C21H22FN5O3S2/c1-2-3-11-23-20-24-25-21(32-20)31-14-19(28)26(17-9-7-16(22)8-10-17)13-15-5-4-6-18(12-15)27(29)30/h4-10,12H,2-3,11,13-14H2,1H3,(H,23,24)
InChIKeyXUHIACIAUPZYLQ-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.12
Rot. Bonds11

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

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide (PubChem CID 162660997) has the molecular formula C21H22FN5O3S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
PubChem CID162660997
Molecular FormulaC21H22FN5O3S2
Molecular Weight475.57 g/mol
Exact Mass475.11
IUPAC Name2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide
SMILESCCCCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C21H22FN5O3S2/c1-2-3-11-23-20-24-25-21(32-20)31-14-19(28)26(17-9-7-16(22)8-10-17)13-15-5-4-6-18(12-15)27(29)30/h4-10,12H,2-3,11,13-14H2,1H3,(H,23,24)
InChIKeyXUHIACIAUPZYLQ-UHFFFAOYSA-N
XLogP5.12
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide (CID 162660997) is 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide is CCCCNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1.
What is the InChIKey of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
The InChIKey is XUHIACIAUPZYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S2/c1-2-3-11-23-20-24-25-21(32-20)31-14-19(28)26(17-9-7-16(22)8-10-17)13-15-5-4-6-18(12-15)27(29)30/h4-10,12H,2-3,11,13-14H2,1H3,(H,23,24).
What are the key properties of 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide?
2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide has a molecular weight of 475.57 g/mol, XLogP of 5.12, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)-N-[(3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 162660997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).