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

C17H14FN5O2S2 — CID 7385480

IUPACN-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)Nc1cccc(F)c1
InChIInChI=1S/C17H14FN5O2S2/c18-11-5-4-8-13(9-11)19-14(24)10-26-17-23-22-16(27-17)21-15(25)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,19,24)(H2,20,21,22,25)
InChIKeyBBTAYXMLXCGJNF-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.05
Rot. Bonds6

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

N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7385480) has the molecular formula C17H14FN5O2S2 and a molecular weight of 403.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7385480
Molecular FormulaC17H14FN5O2S2
Molecular Weight403.46 g/mol
Exact Mass403.06
IUPAC NameN-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)Nc1cccc(F)c1
InChIInChI=1S/C17H14FN5O2S2/c18-11-5-4-8-13(9-11)19-14(24)10-26-17-23-22-16(27-17)21-15(25)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,19,24)(H2,20,21,22,25)
InChIKeyBBTAYXMLXCGJNF-UHFFFAOYSA-N
XLogP4.05
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-phenylacetamide
CID 698762
1-(4-Iodophenyl)-3-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 155545564
1-(4-Fluorophenyl)-3-(5-(propylthio)-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660808
N-(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl}-1,3,4-thiadiazol-2-yl)butanamide
CID 980311
2-(5-{[(4-fluorophenyl)carbamoyl]amino}-1,3,4-thiadiazol-2-yl)-N-phenylacetamide
CID 1394324
2,6-difluoro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 1462669
N-(5-((2-oxo-2-(phenylamino)ethyl)thio)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide
CID 1470577
N-phenyl-2-{5-[(phenylcarbamoyl)amino]-1,3,4-thiadiazol-2-yl}acetamide
CID 1873525
N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
CID 2400614
N-(4-fluorophenyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501872
N-cyclopentyl-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2584876

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7385480) is N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is O=C(CSc1nnc(NC(=O)Nc2ccccc2)s1)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BBTAYXMLXCGJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2S2/c18-11-5-4-8-13(9-11)19-14(24)10-26-17-23-22-16(27-17)21-15(25)20-12-6-2-1-3-7-12/h1-9H,10H2,(H,19,24)(H2,20,21,22,25).
What are the key properties of N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 403.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7385480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).