N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide

C22H17N5O4S — CID 108801048

IUPACN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
SMILESCC1(C(=O)Nc2ncc(CN3C(=O)c4ccccc4C3=O)s2)CC(=O)N=C2C=CC=CN21
InChIInChI=1S/C22H17N5O4S/c1-22(10-17(28)24-16-8-4-5-9-27(16)22)20(31)25-21-23-11-13(32-21)12-26-18(29)14-6-2-3-7-15(14)19(26)30/h2-9,11H,10,12H2,1H3,(H,23,25,31)
InChIKeyZGENYGPVQGKJMQ-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.35
Rot. Bonds4

About N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide

N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide (PubChem CID 108801048) has the molecular formula C22H17N5O4S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
PubChem CID108801048
Molecular FormulaC22H17N5O4S
Molecular Weight447.48 g/mol
Exact Mass447.10
IUPAC NameN-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide
SMILESCC1(C(=O)Nc2ncc(CN3C(=O)c4ccccc4C3=O)s2)CC(=O)N=C2C=CC=CN21
InChIInChI=1S/C22H17N5O4S/c1-22(10-17(28)24-16-8-4-5-9-27(16)22)20(31)25-21-23-11-13(32-21)12-26-18(29)14-6-2-3-7-15(14)19(26)30/h2-9,11H,10,12H2,1H3,(H,23,25,31)
InChIKeyZGENYGPVQGKJMQ-UHFFFAOYSA-N
XLogP2.35
TPSA112.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
The IUPAC name of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide (CID 108801048) is N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide.
What is the SMILES notation for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
The canonical SMILES for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide is CC1(C(=O)Nc2ncc(CN3C(=O)c4ccccc4C3=O)s2)CC(=O)N=C2C=CC=CN21.
What is the InChIKey of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
The InChIKey is ZGENYGPVQGKJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N5O4S/c1-22(10-17(28)24-16-8-4-5-9-27(16)22)20(31)25-21-23-11-13(32-21)12-26-18(29)14-6-2-3-7-15(14)19(26)30/h2-9,11H,10,12H2,1H3,(H,23,25,31).
What are the key properties of N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide?
N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1,3-dioxoisoindol-2-yl)methyl]-1,3-thiazol-2-yl]-4-methyl-2-oxo-3H-pyrido[1,2-a]pyrimidine-4-carboxamide is sourced from PubChem (CID 108801048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).