3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

C18H20N4O2S2 — CID 46684094

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CCc3c(C)nc(SC)nc3C)sc2c1
InChIInChI=1S/C18H20N4O2S2/c1-10-13(11(2)20-17(19-10)25-4)6-8-16(23)22-18-21-14-7-5-12(24-3)9-15(14)26-18/h5,7,9H,6,8H2,1-4H3,(H,21,22,23)
InChIKeyZZHXUWUUNUCHDD-UHFFFAOYSA-N
MW388.52 g/mol
LogP4.00
Rot. Bonds6

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (PubChem CID 46684094) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
PubChem CID46684094
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
SMILESCOc1ccc2nc(NC(=O)CCc3c(C)nc(SC)nc3C)sc2c1
InChIInChI=1S/C18H20N4O2S2/c1-10-13(11(2)20-17(19-10)25-4)6-8-16(23)22-18-21-14-7-5-12(24-3)9-15(14)26-18/h5,7,9H,6,8H2,1-4H3,(H,21,22,23)
InChIKeyZZHXUWUUNUCHDD-UHFFFAOYSA-N
XLogP4.00
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(2,4-dimethyl-1,3-thiazol-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 110678933
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(2-methyl-1,3-thiazol-4-yl)propanamide
CID 110678670
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
3-(4-ethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 19226041
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methylphenyl)sulfanylpropanamide
CID 7545140
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-(4-methyl-2-morpholin-4-yl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135794890
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrol-1-ylpropanamide
CID 3237471
3-(3,5-dimethoxyphenyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 26707945
3-(benzenesulfonyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 6484634
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)propanamide
CID 46665605
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
3-[2-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 11953106

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide (CID 46684094) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is COc1ccc2nc(NC(=O)CCc3c(C)nc(SC)nc3C)sc2c1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
The InChIKey is ZZHXUWUUNUCHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-10-13(11(2)20-17(19-10)25-4)6-8-16(23)22-18-21-14-7-5-12(24-3)9-15(14)26-18/h5,7,9H,6,8H2,1-4H3,(H,21,22,23).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide has a molecular weight of 388.52 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 46684094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).