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

C22H25N5O3S — CID 66840356

IUPAC(7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
SMILESCOc1cccc2c(C)c(C(=O)N3CCN(C4CN(C(=O)c5nccs5)C4)CC3)[nH]c12
InChIInChI=1S/C22H25N5O3S/c1-14-16-4-3-5-17(30-2)19(16)24-18(14)21(28)26-9-7-25(8-10-26)15-12-27(13-15)22(29)20-23-6-11-31-20/h3-6,11,15,24H,7-10,12-13H2,1-2H3
InChIKeyKRLWGGMILKJPOW-UHFFFAOYSA-N
MW439.54 g/mol
LogP2.22
Rot. Bonds4

About (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone

(7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone (PubChem CID 66840356) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
PubChem CID66840356
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
SMILESCOc1cccc2c(C)c(C(=O)N3CCN(C4CN(C(=O)c5nccs5)C4)CC3)[nH]c12
InChIInChI=1S/C22H25N5O3S/c1-14-16-4-3-5-17(30-2)19(16)24-18(14)21(28)26-9-7-25(8-10-26)15-12-27(13-15)22(29)20-23-6-11-31-20/h3-6,11,15,24H,7-10,12-13H2,1-2H3
InChIKeyKRLWGGMILKJPOW-UHFFFAOYSA-N
XLogP2.22
TPSA81.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone (CID 66840356) is (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone is COc1cccc2c(C)c(C(=O)N3CCN(C4CN(C(=O)c5nccs5)C4)CC3)[nH]c12.
What is the InChIKey of (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is KRLWGGMILKJPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S/c1-14-16-4-3-5-17(30-2)19(16)24-18(14)21(28)26-9-7-25(8-10-26)15-12-27(13-15)22(29)20-23-6-11-31-20/h3-6,11,15,24H,7-10,12-13H2,1-2H3.
What are the key properties of (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
(7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 439.54 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-3-methyl-1H-indol-2-yl)-[4-[1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66840356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).