[4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C22H21N5OS — CID 22259115

IUPAC[4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3csc(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C22H21N5OS/c1-26-10-12-27(13-11-26)22(28)16-8-6-15(7-9-16)19-14-29-21(23-19)20-17-4-2-3-5-18(17)24-25-20/h2-9,14H,10-13H2,1H3,(H,24,25)
InChIKeyPRHMCTMSGRDGIK-UHFFFAOYSA-N
MW403.51 g/mol
LogP3.74
Rot. Bonds3

About [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22259115) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID22259115
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name[4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(-c3csc(-c4n[nH]c5ccccc45)n3)cc2)CC1
InChIInChI=1S/C22H21N5OS/c1-26-10-12-27(13-11-26)22(28)16-8-6-15(7-9-16)19-14-29-21(23-19)20-17-4-2-3-5-18(17)24-25-20/h2-9,14H,10-13H2,1H3,(H,24,25)
InChIKeyPRHMCTMSGRDGIK-UHFFFAOYSA-N
XLogP3.74
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 22259115) is [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(-c3csc(-c4n[nH]c5ccccc45)n3)cc2)CC1.
What is the InChIKey of [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is PRHMCTMSGRDGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-26-10-12-27(13-11-26)22(28)16-8-6-15(7-9-16)19-14-29-21(23-19)20-17-4-2-3-5-18(17)24-25-20/h2-9,14H,10-13H2,1H3,(H,24,25).
What are the key properties of [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 403.51 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22259115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).