3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

C17H22N4O2S — CID 118772381

IUPAC3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESCc1cc(C)n(CCC(=O)NCc2nc3c(s2)CCCC3)c(=O)n1
InChIInChI=1S/C17H22N4O2S/c1-11-9-12(2)21(17(23)19-11)8-7-15(22)18-10-16-20-13-5-3-4-6-14(13)24-16/h9H,3-8,10H2,1-2H3,(H,18,22)
InChIKeySSWNTBIEAXAMOO-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.90
Rot. Bonds5

About 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide

3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (PubChem CID 118772381) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
PubChem CID118772381
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide
SMILESCc1cc(C)n(CCC(=O)NCc2nc3c(s2)CCCC3)c(=O)n1
InChIInChI=1S/C17H22N4O2S/c1-11-9-12(2)21(17(23)19-11)8-7-15(22)18-10-16-20-13-5-3-4-6-14(13)24-16/h9H,3-8,10H2,1-2H3,(H,18,22)
InChIKeySSWNTBIEAXAMOO-UHFFFAOYSA-N
XLogP1.90
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide (CID 118772381) is 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is Cc1cc(C)n(CCC(=O)NCc2nc3c(s2)CCCC3)c(=O)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
The InChIKey is SSWNTBIEAXAMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-9-12(2)21(17(23)19-11)8-7-15(22)18-10-16-20-13-5-3-4-6-14(13)24-16/h9H,3-8,10H2,1-2H3,(H,18,22).
What are the key properties of 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide?
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide has a molecular weight of 346.46 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)propanamide is sourced from PubChem (CID 118772381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).