3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

C24H21FN4OS — CID 71543359

IUPAC3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C24H21FN4OS/c25-17-7-5-16(6-8-17)13-21-18-14-29(12-11-19(18)26-15-27-21)24(30)10-9-23-28-20-3-1-2-4-22(20)31-23/h1-8,15H,9-14H2
InChIKeyJGNVAVQZDSOAGO-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.33
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one

3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (PubChem CID 71543359) has the molecular formula C24H21FN4OS and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
PubChem CID71543359
Molecular FormulaC24H21FN4OS
Molecular Weight432.52 g/mol
Exact Mass432.14
IUPAC Name3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
SMILESO=C(CCc1nc2ccccc2s1)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1
InChIInChI=1S/C24H21FN4OS/c25-17-7-5-16(6-8-17)13-21-18-14-29(12-11-19(18)26-15-27-21)24(30)10-9-23-28-20-3-1-2-4-22(20)31-23/h1-8,15H,9-14H2
InChIKeyJGNVAVQZDSOAGO-UHFFFAOYSA-N
XLogP4.33
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one (CID 71543359) is 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is O=C(CCc1nc2ccccc2s1)N1CCc2ncnc(Cc3ccc(F)cc3)c2C1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
The InChIKey is JGNVAVQZDSOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4OS/c25-17-7-5-16(6-8-17)13-21-18-14-29(12-11-19(18)26-15-27-21)24(30)10-9-23-28-20-3-1-2-4-22(20)31-23/h1-8,15H,9-14H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one?
3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one has a molecular weight of 432.52 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-1-[4-[(4-fluorophenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one is sourced from PubChem (CID 71543359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).