[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone

C18H16Cl2N4OS — CID 8797033

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
SMILESO=C(c1cnc(Cl)c(Cl)c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H16Cl2N4OS/c19-13-9-12(10-21-17(13)20)18(25)24-7-5-23(6-8-24)11-16-22-14-3-1-2-4-15(14)26-16/h1-4,9-10H,5-8,11H2
InChIKeyFHLJGRKBNJNRQY-UHFFFAOYSA-N
MW407.33 g/mol
LogP3.96
Rot. Bonds3

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone (PubChem CID 8797033) has the molecular formula C18H16Cl2N4OS and a molecular weight of 407.33 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
PubChem CID8797033
Molecular FormulaC18H16Cl2N4OS
Molecular Weight407.33 g/mol
Exact Mass406.04
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone
SMILESO=C(c1cnc(Cl)c(Cl)c1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H16Cl2N4OS/c19-13-9-12(10-21-17(13)20)18(25)24-7-5-23(6-8-24)11-16-22-14-3-1-2-4-15(14)26-16/h1-4,9-10H,5-8,11H2
InChIKeyFHLJGRKBNJNRQY-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.33
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
[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]-[4-(2-methylpropyl)phenyl]methanone
CID 8623931
[4-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1-carbonyl]phenyl]urea
CID 78777861
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 9225899
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 122159174
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9394350
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-[3-methoxy-4-(2-methylpropoxy)phenyl]methanone
CID 112764805

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone (CID 8797033) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone is O=C(c1cnc(Cl)c(Cl)c1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone?
The InChIKey is FHLJGRKBNJNRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4OS/c19-13-9-12(10-21-17(13)20)18(25)24-7-5-23(6-8-24)11-16-22-14-3-1-2-4-15(14)26-16/h1-4,9-10H,5-8,11H2.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone has a molecular weight of 407.33 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5,6-dichloro-3-pyridinyl)methanone is sourced from PubChem (CID 8797033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).