6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one

C23H26N4OS2 — CID 67576333

IUPAC6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN3CCN(C4(Cc5ccccc5)C=CSN4)CC3)ccc21
InChIInChI=1S/C23H26N4OS2/c1-25-20-8-7-19(15-21(20)30-22(25)28)17-26-10-12-27(13-11-26)23(9-14-29-24-23)16-18-5-3-2-4-6-18/h2-9,14-15,24H,10-13,16-17H2,1H3
InChIKeyYLAYCKFBYKMDIC-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.42
Rot. Bonds5

About 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one

6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one (PubChem CID 67576333) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one
PubChem CID67576333
Molecular FormulaC23H26N4OS2
Molecular Weight438.62 g/mol
Exact Mass438.15
IUPAC Name6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one
SMILESCn1c(=O)sc2cc(CN3CCN(C4(Cc5ccccc5)C=CSN4)CC3)ccc21
InChIInChI=1S/C23H26N4OS2/c1-25-20-8-7-19(15-21(20)30-22(25)28)17-26-10-12-27(13-11-26)23(9-14-29-24-23)16-18-5-3-2-4-6-18/h2-9,14-15,24H,10-13,16-17H2,1H3
InChIKeyYLAYCKFBYKMDIC-UHFFFAOYSA-N
XLogP3.42
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one?
The IUPAC name of 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one (CID 67576333) is 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one?
The canonical SMILES for 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one is Cn1c(=O)sc2cc(CN3CCN(C4(Cc5ccccc5)C=CSN4)CC3)ccc21.
What is the InChIKey of 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one?
The InChIKey is YLAYCKFBYKMDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-25-20-8-7-19(15-21(20)30-22(25)28)17-26-10-12-27(13-11-26)23(9-14-29-24-23)16-18-5-3-2-4-6-18/h2-9,14-15,24H,10-13,16-17H2,1H3.
What are the key properties of 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one?
6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one has a molecular weight of 438.62 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(3-benzyl-2H-1,2-thiazol-3-yl)piperazin-1-yl]methyl]-3-methyl-1,3-benzothiazol-2-one is sourced from PubChem (CID 67576333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).