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

C21H22N4OS2 — CID 3382956

IUPAC2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NC1CCCc2ccccc21
InChIInChI=1S/C21H22N4OS2/c26-19(23-18-12-6-10-16-9-4-5-11-17(16)18)14-27-21-25-24-20(28-21)22-13-15-7-2-1-3-8-15/h1-5,7-9,11,18H,6,10,12-14H2,(H,22,24)(H,23,26)
InChIKeyGCQAEBZXPVAPRX-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.44
Rot. Bonds7

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

2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (PubChem CID 3382956) has the molecular formula C21H22N4OS2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.

Molecular Properties

Compound Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
PubChem CID3382956
Molecular FormulaC21H22N4OS2
Molecular Weight410.57 g/mol
Exact Mass410.12
IUPAC Name2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
SMILESO=C(CSc1nnc(NCc2ccccc2)s1)NC1CCCc2ccccc21
InChIInChI=1S/C21H22N4OS2/c26-19(23-18-12-6-10-16-9-4-5-11-17(16)18)14-27-21-25-24-20(28-21)22-13-15-7-2-1-3-8-15/h1-5,7-9,11,18H,6,10,12-14H2,(H,22,24)(H,23,26)
InChIKeyGCQAEBZXPVAPRX-UHFFFAOYSA-N
XLogP4.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 8674554
2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 23828482
2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 97064400
2-[[5-(4-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 41144667
2-phenylsulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2707705
N-(3,4-dihydro-2H-chromen-4-yl)-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 42920878
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(dicyclopropylmethyl)acetamide
CID 30989026
2-(1-benzylimidazol-2-yl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 9267998
2-(2,6-dichlorophenyl)sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 2543502
2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4875306
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7415664
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)acetamide
CID 7876686

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The IUPAC name of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide (CID 3382956) is 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide.
What is the SMILES notation for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The canonical SMILES for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is O=C(CSc1nnc(NCc2ccccc2)s1)NC1CCCc2ccccc21.
What is the InChIKey of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
The InChIKey is GCQAEBZXPVAPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4OS2/c26-19(23-18-12-6-10-16-9-4-5-11-17(16)18)14-27-21-25-24-20(28-21)22-13-15-7-2-1-3-8-15/h1-5,7-9,11,18H,6,10,12-14H2,(H,22,24)(H,23,26).
What are the key properties of 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide?
2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide has a molecular weight of 410.57 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(benzylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide is sourced from PubChem (CID 3382956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).