1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone

C18H19N3OS — CID 156596243

IUPAC1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
SMILESCC(=O)c1ccc2sc(-c3cncc(CNC(C)C)c3)nc2c1
InChIInChI=1S/C18H19N3OS/c1-11(2)20-9-13-6-15(10-19-8-13)18-21-16-7-14(12(3)22)4-5-17(16)23-18/h4-8,10-11,20H,9H2,1-3H3
InChIKeyPFYVZLHAYXVHPP-UHFFFAOYSA-N
MW325.44 g/mol
LogP4.06
Rot. Bonds5

About 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone

1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone (PubChem CID 156596243) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
PubChem CID156596243
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC Name1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone
SMILESCC(=O)c1ccc2sc(-c3cncc(CNC(C)C)c3)nc2c1
InChIInChI=1S/C18H19N3OS/c1-11(2)20-9-13-6-15(10-19-8-13)18-21-16-7-14(12(3)22)4-5-17(16)23-18/h4-8,10-11,20H,9H2,1-3H3
InChIKeyPFYVZLHAYXVHPP-UHFFFAOYSA-N
XLogP4.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone (CID 156596243) is 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone is CC(=O)c1ccc2sc(-c3cncc(CNC(C)C)c3)nc2c1.
What is the InChIKey of 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
The InChIKey is PFYVZLHAYXVHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-11(2)20-9-13-6-15(10-19-8-13)18-21-16-7-14(12(3)22)4-5-17(16)23-18/h4-8,10-11,20H,9H2,1-3H3.
What are the key properties of 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone?
1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone has a molecular weight of 325.44 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(propan-2-ylamino)methyl]-3-pyridinyl]-1,3-benzothiazol-5-yl]ethanone is sourced from PubChem (CID 156596243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).