5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one

C23H19N5OS — CID 157043031

IUPAC5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one
SMILESCc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4cnsc4)c2)C3=O)ccn1
InChIInChI=1S/C23H19N5OS/c1-15-9-19(7-8-24-15)26-18-5-6-22-16(10-18)13-28(23(22)29)21-4-2-3-17(11-21)27-20-12-25-30-14-20/h2-12,14,27H,13H2,1H3,(H,24,26)
InChIKeyLVPQRMUYKZCGTN-UHFFFAOYSA-N
MW413.51 g/mol
LogP5.49
Rot. Bonds5

About 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one

5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one (PubChem CID 157043031) has the molecular formula C23H19N5OS and a molecular weight of 413.51 g/mol. Its IUPAC name is 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one
PubChem CID157043031
Molecular FormulaC23H19N5OS
Molecular Weight413.51 g/mol
Exact Mass413.13
IUPAC Name5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one
SMILESCc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4cnsc4)c2)C3=O)ccn1
InChIInChI=1S/C23H19N5OS/c1-15-9-19(7-8-24-15)26-18-5-6-22-16(10-18)13-28(23(22)29)21-4-2-3-17(11-21)27-20-12-25-30-14-20/h2-12,14,27H,13H2,1H3,(H,24,26)
InChIKeyLVPQRMUYKZCGTN-UHFFFAOYSA-N
XLogP5.49
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.51
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one?
The IUPAC name of 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one (CID 157043031) is 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one.
What is the SMILES notation for 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one?
The canonical SMILES for 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one is Cc1cc(Nc2ccc3c(c2)CN(c2cccc(Nc4cnsc4)c2)C3=O)ccn1.
What is the InChIKey of 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one?
The InChIKey is LVPQRMUYKZCGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5OS/c1-15-9-19(7-8-24-15)26-18-5-6-22-16(10-18)13-28(23(22)29)21-4-2-3-17(11-21)27-20-12-25-30-14-20/h2-12,14,27H,13H2,1H3,(H,24,26).
What are the key properties of 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one?
5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one has a molecular weight of 413.51 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methyl-4-pyridinyl)amino]-2-[3-(1,2-thiazol-4-ylamino)phenyl]-3H-isoindol-1-one is sourced from PubChem (CID 157043031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).