[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

C25H25N5OS — CID 67521234

IUPAC[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(-c3cnc(N)c(-c4nc5ccccc5s4)c3)c2)C[C@H](C)N1
InChIInChI=1S/C25H25N5OS/c1-15-13-30(14-16(2)28-15)25(31)18-7-5-6-17(10-18)19-11-20(23(26)27-12-19)24-29-21-8-3-4-9-22(21)32-24/h3-12,15-16,28H,13-14H2,1-2H3,(H2,26,27)/t15-,16+
InChIKeyLJIGQGITIWBYGC-IYBDPMFKSA-N
MW443.58 g/mol
LogP4.43
Rot. Bonds3

About [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone

[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (PubChem CID 67521234) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
PubChem CID67521234
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC Name[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone
SMILESC[C@@H]1CN(C(=O)c2cccc(-c3cnc(N)c(-c4nc5ccccc5s4)c3)c2)C[C@H](C)N1
InChIInChI=1S/C25H25N5OS/c1-15-13-30(14-16(2)28-15)25(31)18-7-5-6-17(10-18)19-11-20(23(26)27-12-19)24-29-21-8-3-4-9-22(21)32-24/h3-12,15-16,28H,13-14H2,1-2H3,(H2,26,27)/t15-,16+
InChIKeyLJIGQGITIWBYGC-IYBDPMFKSA-N
XLogP4.43
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone (CID 67521234) is [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is C[C@@H]1CN(C(=O)c2cccc(-c3cnc(N)c(-c4nc5ccccc5s4)c3)c2)C[C@H](C)N1.
What is the InChIKey of [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
The InChIKey is LJIGQGITIWBYGC-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-15-13-30(14-16(2)28-15)25(31)18-7-5-6-17(10-18)19-11-20(23(26)27-12-19)24-29-21-8-3-4-9-22(21)32-24/h3-12,15-16,28H,13-14H2,1-2H3,(H2,26,27)/t15-,16+.
What are the key properties of [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone?
[3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone has a molecular weight of 443.58 g/mol, XLogP of 4.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-amino-5-(1,3-benzothiazol-2-yl)-3-pyridinyl]phenyl]-[(3S,5R)-3,5-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 67521234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).