3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one

C19H27N3O2S2 — CID 3862756

IUPAC3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one
SMILESCN(C)Cc1ccc(CSCCN2C(=O)CCSC2c2cccn2C)o1
InChIInChI=1S/C19H27N3O2S2/c1-20(2)13-15-6-7-16(24-15)14-25-12-10-22-18(23)8-11-26-19(22)17-5-4-9-21(17)3/h4-7,9,19H,8,10-14H2,1-3H3
InChIKeyLZLWOFFBVOIDSZ-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.58
Rot. Bonds8

About 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one

3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one (PubChem CID 3862756) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one.

Molecular Properties

Compound Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one
PubChem CID3862756
Molecular FormulaC19H27N3O2S2
Molecular Weight393.58 g/mol
Exact Mass393.15
IUPAC Name3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one
SMILESCN(C)Cc1ccc(CSCCN2C(=O)CCSC2c2cccn2C)o1
InChIInChI=1S/C19H27N3O2S2/c1-20(2)13-15-6-7-16(24-15)14-25-12-10-22-18(23)8-11-26-19(22)17-5-4-9-21(17)3/h4-7,9,19H,8,10-14H2,1-3H3
InChIKeyLZLWOFFBVOIDSZ-UHFFFAOYSA-N
XLogP3.58
TPSA41.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one?
The IUPAC name of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one (CID 3862756) is 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one.
What is the SMILES notation for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one?
The canonical SMILES for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one is CN(C)Cc1ccc(CSCCN2C(=O)CCSC2c2cccn2C)o1.
What is the InChIKey of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one?
The InChIKey is LZLWOFFBVOIDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S2/c1-20(2)13-15-6-7-16(24-15)14-25-12-10-22-18(23)8-11-26-19(22)17-5-4-9-21(17)3/h4-7,9,19H,8,10-14H2,1-3H3.
What are the key properties of 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one?
3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one has a molecular weight of 393.58 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-2-(1-methylpyrrol-2-yl)-1,3-thiazinan-4-one is sourced from PubChem (CID 3862756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).