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

C21H22FN5O3S2 — CID 162674301

IUPACN-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide
SMILESCC(C)CNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C21H22FN5O3S2/c1-14(2)11-23-20-24-25-21(32-20)31-13-19(28)26(17-8-6-16(22)7-9-17)12-15-4-3-5-18(10-15)27(29)30/h3-10,14H,11-13H2,1-2H3,(H,23,24)
InChIKeySPWMXCSATVAOMH-UHFFFAOYSA-N
MW475.57 g/mol
LogP4.98
Rot. Bonds10

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

N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide (PubChem CID 162674301) has the molecular formula C21H22FN5O3S2 and a molecular weight of 475.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide
PubChem CID162674301
Molecular FormulaC21H22FN5O3S2
Molecular Weight475.57 g/mol
Exact Mass475.11
IUPAC NameN-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide
SMILESCC(C)CNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1
InChIInChI=1S/C21H22FN5O3S2/c1-14(2)11-23-20-24-25-21(32-20)31-13-19(28)26(17-8-6-16(22)7-9-17)12-15-4-3-5-18(10-15)27(29)30/h3-10,14H,11-13H2,1-2H3,(H,23,24)
InChIKeySPWMXCSATVAOMH-UHFFFAOYSA-N
XLogP4.98
TPSA101.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.98
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)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide (CID 162674301) is N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide is CC(C)CNc1nnc(SCC(=O)N(Cc2cccc([N+](=O)[O-])c2)c2ccc(F)cc2)s1.
What is the InChIKey of N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide?
The InChIKey is SPWMXCSATVAOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3S2/c1-14(2)11-23-20-24-25-21(32-20)31-13-19(28)26(17-8-6-16(22)7-9-17)12-15-4-3-5-18(10-15)27(29)30/h3-10,14H,11-13H2,1-2H3,(H,23,24).
What are the key properties of N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide?
N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide has a molecular weight of 475.57 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[[5-(2-methylpropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 162674301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).