N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H17FN6O3S2 — CID 16823373

IUPACN-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H17FN6O3S2/c1-11(27)21-13-6-8-14(9-7-13)22-16(28)10-30-19-26-25-18(31-19)24-17(29)23-15-4-2-12(20)3-5-15/h2-9H,10H2,1H3,(H,21,27)(H,22,28)(H2,23,24,25,29)
InChIKeyNXKQULXYKSKHQZ-UHFFFAOYSA-N
MW460.52 g/mol
LogP4.01
Rot. Bonds7

About N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16823373) has the molecular formula C19H17FN6O3S2 and a molecular weight of 460.52 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16823373
Molecular FormulaC19H17FN6O3S2
Molecular Weight460.52 g/mol
Exact Mass460.08
IUPAC NameN-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C19H17FN6O3S2/c1-11(27)21-13-6-8-14(9-7-13)22-16(28)10-30-19-26-25-18(31-19)24-17(29)23-15-4-2-12(20)3-5-15/h2-9H,10H2,1H3,(H,21,27)(H,22,28)(H2,23,24,25,29)
InChIKeyNXKQULXYKSKHQZ-UHFFFAOYSA-N
XLogP4.01
TPSA125.11 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 866406
2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7385406
N-(3,4-dimethoxyphenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 26843566
N-(4-acetamidophenyl)-2-[[5-(tert-butylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 18578443
N-(4-fluorophenyl)-2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8874034
N,N-diethyl-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7385234
2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-fluorophenyl)acetamide
CID 7737844
N-[5-[2-(4-acetamidoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 42448591
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 895541
N-(4-acetamidophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 16516322
N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2,6-dimethoxybenzamide
CID 23734432
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 897625

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16823373) is N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(NC(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is NXKQULXYKSKHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3S2/c1-11(27)21-13-6-8-14(9-7-13)22-16(28)10-30-19-26-25-18(31-19)24-17(29)23-15-4-2-12(20)3-5-15/h2-9H,10H2,1H3,(H,21,27)(H,22,28)(H2,23,24,25,29).
What are the key properties of N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 460.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-2-[[5-[(4-fluorophenyl)carbamoylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16823373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).