3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide

C18H20N2O2S2 — CID 22120421

IUPAC3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide
SMILESCC1(C)CC(=O)c2c(SCCC(N)=O)ccc(-c3nccs3)c2C1
InChIInChI=1S/C18H20N2O2S2/c1-18(2)9-12-11(17-20-6-8-24-17)3-4-14(16(12)13(21)10-18)23-7-5-15(19)22/h3-4,6,8H,5,7,9-10H2,1-2H3,(H2,19,22)
InChIKeyNBIKUWREHVKBPW-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.93
Rot. Bonds5

About 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide

3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide (PubChem CID 22120421) has the molecular formula C18H20N2O2S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide
PubChem CID22120421
Molecular FormulaC18H20N2O2S2
Molecular Weight360.50 g/mol
Exact Mass360.10
IUPAC Name3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide
SMILESCC1(C)CC(=O)c2c(SCCC(N)=O)ccc(-c3nccs3)c2C1
InChIInChI=1S/C18H20N2O2S2/c1-18(2)9-12-11(17-20-6-8-24-17)3-4-14(16(12)13(21)10-18)23-7-5-15(19)22/h3-4,6,8H,5,7,9-10H2,1-2H3,(H2,19,22)
InChIKeyNBIKUWREHVKBPW-UHFFFAOYSA-N
XLogP3.93
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide?
The IUPAC name of 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide (CID 22120421) is 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide.
What is the SMILES notation for 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide?
The canonical SMILES for 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide is CC1(C)CC(=O)c2c(SCCC(N)=O)ccc(-c3nccs3)c2C1.
What is the InChIKey of 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide?
The InChIKey is NBIKUWREHVKBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S2/c1-18(2)9-12-11(17-20-6-8-24-17)3-4-14(16(12)13(21)10-18)23-7-5-15(19)22/h3-4,6,8H,5,7,9-10H2,1-2H3,(H2,19,22).
What are the key properties of 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide?
3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide has a molecular weight of 360.50 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6,6-dimethyl-8-oxo-4-(1,3-thiazol-2-yl)-5,7-dihydronaphthalen-1-yl]sulfanyl]propanamide is sourced from PubChem (CID 22120421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).