2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone

C18H22N4OS2 — CID 1260099

IUPAC2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2c(C)cc(C)cc21
InChIInChI=1S/C18H22N4OS2/c1-10-6-11(2)15-13(7-10)12(3)8-18(4,5)22(15)14(23)9-24-17-21-20-16(19)25-17/h6-8H,9H2,1-5H3,(H2,19,20)
InChIKeyNIVBOQBXRHVRMT-UHFFFAOYSA-N
MW374.54 g/mol
LogP4.06
Rot. Bonds3

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone (PubChem CID 1260099) has the molecular formula C18H22N4OS2 and a molecular weight of 374.54 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone
PubChem CID1260099
Molecular FormulaC18H22N4OS2
Molecular Weight374.54 g/mol
Exact Mass374.12
IUPAC Name2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone
SMILESCC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2c(C)cc(C)cc21
InChIInChI=1S/C18H22N4OS2/c1-10-6-11(2)15-13(7-10)12(3)8-18(4,5)22(15)14(23)9-24-17-21-20-16(19)25-17/h6-8H,9H2,1-5H3,(H2,19,20)
InChIKeyNIVBOQBXRHVRMT-UHFFFAOYSA-N
XLogP4.06
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.54
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone?
The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone (CID 1260099) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone?
The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone is CC1=CC(C)(C)N(C(=O)CSc2nnc(N)s2)c2c(C)cc(C)cc21.
What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone?
The InChIKey is NIVBOQBXRHVRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS2/c1-10-6-11(2)15-13(7-10)12(3)8-18(4,5)22(15)14(23)9-24-17-21-20-16(19)25-17/h6-8H,9H2,1-5H3,(H2,19,20).
What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone?
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone has a molecular weight of 374.54 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(2,2,4,6,8-pentamethylquinolin-1-yl)ethanone is sourced from PubChem (CID 1260099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).