N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C15H17BrN4OS2 — CID 8674760

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(NC2CC2)s1)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4OS2/c1-9(10-2-4-11(16)5-3-10)17-13(21)8-22-15-20-19-14(23-15)18-12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,17,21)(H,18,19)/t9-/m0/s1
InChIKeyXMCVYIFGSVRPPE-VIFPVBQESA-N
MW413.37 g/mol
LogP3.84
Rot. Bonds7

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 8674760) has the molecular formula C15H17BrN4OS2 and a molecular weight of 413.37 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID8674760
Molecular FormulaC15H17BrN4OS2
Molecular Weight413.37 g/mol
Exact Mass412.00
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESC[C@H](NC(=O)CSc1nnc(NC2CC2)s1)c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4OS2/c1-9(10-2-4-11(16)5-3-10)17-13(21)8-22-15-20-19-14(23-15)18-12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,17,21)(H,18,19)/t9-/m0/s1
InChIKeyXMCVYIFGSVRPPE-VIFPVBQESA-N
XLogP3.84
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 8674447
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8633084
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2,4-dichlorophenyl)ethyl]acetamide
CID 46815152
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18194117
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8674646
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8633075
N-(4-acetamidophenyl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 8674479
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 17449998
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 43028981
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 9378318
N-[1-(4-chlorophenyl)ethyl]-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 78811979
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 8674457

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 8674760) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is C[C@H](NC(=O)CSc1nnc(NC2CC2)s1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is XMCVYIFGSVRPPE-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17BrN4OS2/c1-9(10-2-4-11(16)5-3-10)17-13(21)8-22-15-20-19-14(23-15)18-12-6-7-12/h2-5,9,12H,6-8H2,1H3,(H,17,21)(H,18,19)/t9-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 413.37 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 8674760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).