[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone

C20H20N2OS — CID 1430023

IUPAC[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H20N2OS/c1-14-5-4-6-16(13-14)20(23)22-11-9-15(10-12-22)19-21-17-7-2-3-8-18(17)24-19/h2-8,13,15H,9-12H2,1H3
InChIKeyJPTUQZVXKYYIMM-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.62
Rot. Bonds2

About [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone

[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone (PubChem CID 1430023) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
PubChem CID1430023
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1
InChIInChI=1S/C20H20N2OS/c1-14-5-4-6-16(13-14)20(23)22-11-9-15(10-12-22)19-21-17-7-2-3-8-18(17)24-19/h2-8,13,15H,9-12H2,1H3
InChIKeyJPTUQZVXKYYIMM-UHFFFAOYSA-N
XLogP4.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone (CID 1430023) is [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCC(c3nc4ccccc4s3)CC2)c1.
What is the InChIKey of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
The InChIKey is JPTUQZVXKYYIMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-14-5-4-6-16(13-14)20(23)22-11-9-15(10-12-22)19-21-17-7-2-3-8-18(17)24-19/h2-8,13,15H,9-12H2,1H3.
What are the key properties of [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone?
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone has a molecular weight of 336.46 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 1430023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).