[3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

C25H27N7O2S — CID 66841122

IUPAC[3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)[nH]c2ccc(-c3ccnn3C)cc12
InChIInChI=1S/C25H27N7O2S/c1-16-19-13-17(21-5-6-27-29(21)2)3-4-20(19)28-22(16)24(33)32-14-18(15-32)30-8-10-31(11-9-30)25(34)23-26-7-12-35-23/h3-7,12-13,18,28H,8-11,14-15H2,1-2H3
InChIKeySYUXQXJOMXYIEP-UHFFFAOYSA-N
MW489.61 g/mol
LogP2.62
Rot. Bonds4

About [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone

[3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (PubChem CID 66841122) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
PubChem CID66841122
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name[3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
SMILESCc1c(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)[nH]c2ccc(-c3ccnn3C)cc12
InChIInChI=1S/C25H27N7O2S/c1-16-19-13-17(21-5-6-27-29(21)2)3-4-20(19)28-22(16)24(33)32-14-18(15-32)30-8-10-31(11-9-30)25(34)23-26-7-12-35-23/h3-7,12-13,18,28H,8-11,14-15H2,1-2H3
InChIKeySYUXQXJOMXYIEP-UHFFFAOYSA-N
XLogP2.62
TPSA90.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The IUPAC name of [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone (CID 66841122) is [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone.
What is the SMILES notation for [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The canonical SMILES for [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is Cc1c(C(=O)N2CC(N3CCN(C(=O)c4nccs4)CC3)C2)[nH]c2ccc(-c3ccnn3C)cc12.
What is the InChIKey of [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
The InChIKey is SYUXQXJOMXYIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-16-19-13-17(21-5-6-27-29(21)2)3-4-20(19)28-22(16)24(33)32-14-18(15-32)30-8-10-31(11-9-30)25(34)23-26-7-12-35-23/h3-7,12-13,18,28H,8-11,14-15H2,1-2H3.
What are the key properties of [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone?
[3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone has a molecular weight of 489.61 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(2-methylpyrazol-3-yl)-1H-indol-2-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone is sourced from PubChem (CID 66841122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).