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

C18H17N5O2S2 — CID 7385467

IUPACN-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H17N5O2S2/c1-23(14-10-6-3-7-11-14)15(24)12-26-18-22-21-17(27-18)20-16(25)19-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H2,19,20,21,25)
InChIKeyBQKDKCRFFSQVTK-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.94
Rot. Bonds6

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

N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 7385467) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID7385467
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC NameN-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(C(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1)c1ccccc1
InChIInChI=1S/C18H17N5O2S2/c1-23(14-10-6-3-7-11-14)15(24)12-26-18-22-21-17(27-18)20-16(25)19-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H2,19,20,21,25)
InChIKeyBQKDKCRFFSQVTK-UHFFFAOYSA-N
XLogP3.94
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.94
H-Bond Donors ≤ 52
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
N-[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide
CID 3418404
1-(4-Fluorophenyl)-3-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)urea
CID 660229
1-Phenyl-3-(5-(propylthio)-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
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
4-[2-[(5-Anilino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2089366
N-(5-(ethylthio)-1,3,4-thiadiazol-2-yl)-2-((4-oxo-3-phenyl-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155109
2-({5-[(methylsulfonyl)amino]-1,3,4-thiadiazol-2-yl}sulfanyl)-N,N-diphenylacetamide
CID 2270550
N,N-diethyl-4-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butanamide
CID 2400614

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 7385467) is N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CN(C(=O)CSc1nnc(NC(=O)Nc2ccccc2)s1)c1ccccc1.
What is the InChIKey of N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is BQKDKCRFFSQVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-23(14-10-6-3-7-11-14)15(24)12-26-18-22-21-17(27-18)20-16(25)19-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H2,19,20,21,25).
What are the key properties of N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 399.50 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-phenyl-2-[[5-(phenylcarbamoylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7385467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).