8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

C20H26N2OS2 — CID 22120407

IUPAC8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCN(C)CCCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H26N2OS2/c1-20(2)12-15-14(19-21-8-11-25-19)6-7-17(18(15)16(23)13-20)24-10-5-9-22(3)4/h6-8,11H,5,9-10,12-13H2,1-4H3
InChIKeyMCMHFJRZQGVTMQ-UHFFFAOYSA-N
MW374.58 g/mol
LogP5.01
Rot. Bonds6

About 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one

8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (PubChem CID 22120407) has the molecular formula C20H26N2OS2 and a molecular weight of 374.58 g/mol. Its IUPAC name is 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
PubChem CID22120407
Molecular FormulaC20H26N2OS2
Molecular Weight374.58 g/mol
Exact Mass374.15
IUPAC Name8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one
SMILESCN(C)CCCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C20H26N2OS2/c1-20(2)12-15-14(19-21-8-11-25-19)6-7-17(18(15)16(23)13-20)24-10-5-9-22(3)4/h6-8,11H,5,9-10,12-13H2,1-4H3
InChIKeyMCMHFJRZQGVTMQ-UHFFFAOYSA-N
XLogP5.01
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.58
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 176688054
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CID 9798755
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CID 21184447
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CID 21184485
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CID 21184510

Frequently Asked Questions

What is the IUPAC name of 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The IUPAC name of 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one (CID 22120407) is 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one.
What is the SMILES notation for 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The canonical SMILES for 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is CN(C)CCCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
The InChIKey is MCMHFJRZQGVTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2OS2/c1-20(2)12-15-14(19-21-8-11-25-19)6-7-17(18(15)16(23)13-20)24-10-5-9-22(3)4/h6-8,11H,5,9-10,12-13H2,1-4H3.
What are the key properties of 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one?
8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one has a molecular weight of 374.58 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dimethylamino)propylsulfanyl]-3,3-dimethyl-5-(1,3-thiazol-2-yl)-2,4-dihydronaphthalen-1-one is sourced from PubChem (CID 22120407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).