2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one

C27H29N7O3S2 — CID 166627655

IUPAC2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1nc(Nc2cccc(-c3nc(C)n(C)n3)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C27H29N7O3S2/c1-14-24(38-27(28-14)31-22-8-6-7-20(30-22)25-29-16(3)33(4)32-25)18-11-19-13-34(15(2)17-9-10-17)26(35)23(19)21(12-18)39(5,36)37/h6-8,11-12,15,17H,9-10,13H2,1-5H3,(H,28,30,31)/t15-/m0/s1
InChIKeyYZBYWHCDBQFVFZ-HNNXBMFYSA-N
MW563.71 g/mol
LogP4.52
Rot. Bonds7

About 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one

2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one (PubChem CID 166627655) has the molecular formula C27H29N7O3S2 and a molecular weight of 563.71 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
PubChem CID166627655
Molecular FormulaC27H29N7O3S2
Molecular Weight563.71 g/mol
Exact Mass563.18
IUPAC Name2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one
SMILESCc1nc(Nc2cccc(-c3nc(C)n(C)n3)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIInChI=1S/C27H29N7O3S2/c1-14-24(38-27(28-14)31-22-8-6-7-20(30-22)25-29-16(3)33(4)32-25)18-11-19-13-34(15(2)17-9-10-17)26(35)23(19)21(12-18)39(5,36)37/h6-8,11-12,15,17H,9-10,13H2,1-5H3,(H,28,30,31)/t15-/m0/s1
InChIKeyYZBYWHCDBQFVFZ-HNNXBMFYSA-N
XLogP4.52
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one (CID 166627655) is 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one is Cc1nc(Nc2cccc(-c3nc(C)n(C)n3)n2)sc1-c1cc2c(c(S(C)(=O)=O)c1)C(=O)N([C@@H](C)C1CC1)C2.
What is the InChIKey of 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?
The InChIKey is YZBYWHCDBQFVFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C27H29N7O3S2/c1-14-24(38-27(28-14)31-22-8-6-7-20(30-22)25-29-16(3)33(4)32-25)18-11-19-13-34(15(2)17-9-10-17)26(35)23(19)21(12-18)39(5,36)37/h6-8,11-12,15,17H,9-10,13H2,1-5H3,(H,28,30,31)/t15-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one?
2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one has a molecular weight of 563.71 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropylethyl]-5-[2-[[6-(1,5-dimethyl-1,2,4-triazol-3-yl)-2-pyridinyl]amino]-4-methyl-1,3-thiazol-5-yl]-7-methylsulfonyl-3H-isoindol-1-one is sourced from PubChem (CID 166627655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).