[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

C21H20N6OS — CID 9394350

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H20N6OS/c28-21(16-5-7-17(8-6-16)27-15-22-14-23-27)26-11-9-25(10-12-26)13-20-24-18-3-1-2-4-19(18)29-20/h1-8,14-15H,9-13H2
InChIKeyIUGGOACKIWSUGQ-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.84
Rot. Bonds4

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (PubChem CID 9394350) has the molecular formula C21H20N6OS and a molecular weight of 404.50 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
PubChem CID9394350
Molecular FormulaC21H20N6OS
Molecular Weight404.50 g/mol
Exact Mass404.14
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
SMILESO=C(c1ccc(-n2cncn2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C21H20N6OS/c28-21(16-5-7-17(8-6-16)27-15-22-14-23-27)26-11-9-25(10-12-26)13-20-24-18-3-1-2-4-19(18)29-20/h1-8,14-15H,9-13H2
InChIKeyIUGGOACKIWSUGQ-UHFFFAOYSA-N
XLogP2.84
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-pyrrol-1-ylphenyl)methanone
CID 9225941
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
CID 8797033
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 9238489
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9360326
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-4-phenylbutane-1,4-dione
CID 9239348
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174
4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 9070499

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone (CID 9394350) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is O=C(c1ccc(-n2cncn2)cc1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
The InChIKey is IUGGOACKIWSUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6OS/c28-21(16-5-7-17(8-6-16)27-15-22-14-23-27)26-11-9-25(10-12-26)13-20-24-18-3-1-2-4-19(18)29-20/h1-8,14-15H,9-13H2.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone has a molecular weight of 404.50 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone is sourced from PubChem (CID 9394350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).