[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone

C18H18N4OS — CID 9238439

IUPAC[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H18N4OS/c23-18(15-6-3-4-8-19-15)22-11-9-21(10-12-22)13-17-20-14-5-1-2-7-16(14)24-17/h1-8H,9-13H2
InChIKeyKIIPIGGJVQWAFA-UHFFFAOYSA-N
MW338.44 g/mol
LogP2.65
Rot. Bonds3

About [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone

[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone (PubChem CID 9238439) has the molecular formula C18H18N4OS and a molecular weight of 338.44 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone
PubChem CID9238439
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
IUPAC Name[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCN(Cc2nc3ccccc3s2)CC1
InChIInChI=1S/C18H18N4OS/c23-18(15-6-3-4-8-19-15)22-11-9-21(10-12-22)13-17-20-14-5-1-2-7-16(14)24-17/h1-8H,9-13H2
InChIKeyKIIPIGGJVQWAFA-UHFFFAOYSA-N
XLogP2.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone (CID 9238439) is [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCN(Cc2nc3ccccc3s2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is KIIPIGGJVQWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c23-18(15-6-3-4-8-19-15)22-11-9-21(10-12-22)13-17-20-14-5-1-2-7-16(14)24-17/h1-8H,9-13H2.
What are the key properties of [4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone?
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 338.44 g/mol, XLogP of 2.65, 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]-pyridin-2-ylmethanone is sourced from PubChem (CID 9238439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).