2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide

C20H25N5OS2 — CID 131897357

IUPAC2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
SMILESCc1nnc(SCC(=O)NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)s1
InChIInChI=1S/C20H25N5OS2/c1-14-22-23-19(28-14)27-11-17(26)21-18-15-9-24-7-8-25(10-15)13-20(18,12-24)16-5-3-2-4-6-16/h2-6,15,18H,7-13H2,1H3,(H,21,26)
InChIKeyAYKFZTGCWOJLKQ-UHFFFAOYSA-N
MW415.59 g/mol
LogP1.62
Rot. Bonds5

About 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide

2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide (PubChem CID 131897357) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide.

Molecular Properties

Compound Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
PubChem CID131897357
Molecular FormulaC20H25N5OS2
Molecular Weight415.59 g/mol
Exact Mass415.15
IUPAC Name2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
SMILESCc1nnc(SCC(=O)NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)s1
InChIInChI=1S/C20H25N5OS2/c1-14-22-23-19(28-14)27-11-17(26)21-18-15-9-24-7-8-25(10-15)13-20(18,12-24)16-5-3-2-4-6-16/h2-6,15,18H,7-13H2,1H3,(H,21,26)
InChIKeyAYKFZTGCWOJLKQ-UHFFFAOYSA-N
XLogP1.62
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.59
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)-1,2-oxazole-3-carboxamide
CID 131900579
2-(1,3-benzodioxol-5-yl)-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide
CID 131893762
1-[2-(dimethylamino)ethyl]-1-methyl-3-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)urea
CID 119063362
1-(difluoromethyl)-5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrazole-3-carboxamide
CID 156584364
N-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 125155135
N'-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 672788
4-chloro-1-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)pyrrole-2-carboxamide
CID 131912899
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N',N'-diphenylacetohydrazide
CID 3995958
N-(1,2-diphenylethyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 18193675
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenylbutyl)acetamide
CID 51184247
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylbutyl]acetamide
CID 7522794
N-(2-aminophenyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 60875606

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The IUPAC name of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide (CID 131897357) is 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide.
What is the SMILES notation for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The canonical SMILES for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide is Cc1nnc(SCC(=O)NC2C3CN4CCN(C3)CC2(c2ccccc2)C4)s1.
What is the InChIKey of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
The InChIKey is AYKFZTGCWOJLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS2/c1-14-22-23-19(28-14)27-11-17(26)21-18-15-9-24-7-8-25(10-15)13-20(18,12-24)16-5-3-2-4-6-16/h2-6,15,18H,7-13H2,1H3,(H,21,26).
What are the key properties of 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide?
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide has a molecular weight of 415.59 g/mol, XLogP of 1.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl)acetamide is sourced from PubChem (CID 131897357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).