[2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone

C28H28N8O2S — CID 143573289

IUPAC[2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cccnc1N1CCNC(c2cnc(C(=O)c3cccnc3N3CCNCC3)s2)C1
InChIInChI=1S/C28H28N8O2S/c37-24(21-7-1-2-8-30-21)19-5-3-10-33-27(19)36-16-13-31-22(18-36)23-17-34-28(39-23)25(38)20-6-4-9-32-26(20)35-14-11-29-12-15-35/h1-10,17,22,29,31H,11-16,18H2
InChIKeyCLYYRDCKUUIKBQ-UHFFFAOYSA-N
MW540.65 g/mol
LogP2.35
Rot. Bonds7

About [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone

[2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone (PubChem CID 143573289) has the molecular formula C28H28N8O2S and a molecular weight of 540.65 g/mol. Its IUPAC name is [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone
PubChem CID143573289
Molecular FormulaC28H28N8O2S
Molecular Weight540.65 g/mol
Exact Mass540.21
IUPAC Name[2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)c1cccnc1N1CCNC(c2cnc(C(=O)c3cccnc3N3CCNCC3)s2)C1
InChIInChI=1S/C28H28N8O2S/c37-24(21-7-1-2-8-30-21)19-5-3-10-33-27(19)36-16-13-31-22(18-36)23-17-34-28(39-23)25(38)20-6-4-9-32-26(20)35-14-11-29-12-15-35/h1-10,17,22,29,31H,11-16,18H2
InChIKeyCLYYRDCKUUIKBQ-UHFFFAOYSA-N
XLogP2.35
TPSA116.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone?
The IUPAC name of [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone (CID 143573289) is [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone?
The canonical SMILES for [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone is O=C(c1ccccn1)c1cccnc1N1CCNC(c2cnc(C(=O)c3cccnc3N3CCNCC3)s2)C1.
What is the InChIKey of [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone?
The InChIKey is CLYYRDCKUUIKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N8O2S/c37-24(21-7-1-2-8-30-21)19-5-3-10-33-27(19)36-16-13-31-22(18-36)23-17-34-28(39-23)25(38)20-6-4-9-32-26(20)35-14-11-29-12-15-35/h1-10,17,22,29,31H,11-16,18H2.
What are the key properties of [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone?
[2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone has a molecular weight of 540.65 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[2-(2-piperazin-1-ylpyridine-3-carbonyl)-1,3-thiazol-5-yl]piperazin-1-yl]-3-pyridinyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 143573289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).