3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

C23H28N6O2S — CID 87944560

IUPAC3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccnc(N3CCN(C)CC3)c2)cs1
InChIInChI=1S/C23H28N6O2S/c1-15(2)31-20-5-4-17(22(24)30)12-18(20)26-23-27-19(14-32-23)16-6-7-25-21(13-16)29-10-8-28(3)9-11-29/h4-7,12-15H,8-11H2,1-3H3,(H2,24,30)(H,26,27)
InChIKeyHTLOTHMCBSPDGF-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.59
Rot. Bonds7

About 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide

3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (PubChem CID 87944560) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Name3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
PubChem CID87944560
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
SMILESCC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccnc(N3CCN(C)CC3)c2)cs1
InChIInChI=1S/C23H28N6O2S/c1-15(2)31-20-5-4-17(22(24)30)12-18(20)26-23-27-19(14-32-23)16-6-7-25-21(13-16)29-10-8-28(3)9-11-29/h4-7,12-15H,8-11H2,1-3H3,(H2,24,30)(H,26,27)
InChIKeyHTLOTHMCBSPDGF-UHFFFAOYSA-N
XLogP3.59
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-propan-2-yloxy-3-[[4-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,3-thiazol-2-yl]amino]benzamide
CID 71472276
3-[[4-[4-[2-(4-cyclopropylpiperazin-1-yl)ethoxy]phenyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 71472588
amino-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-(trifluoromethoxy)phenyl]methanol
CID 123658545
3-[[4-(4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 123335380
3-[[4-[4-methyl-2-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide;3-[[4-(4-methyl-2-methylsulfonyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 159636031
3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(2-methylpropyl)benzamide
CID 87941730
4-amino-N-[2-[[4-[3-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 155792349
3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide
CID 158405486
3-[[4-(2-amino-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]-4-methoxybenzamide;hydrobromide
CID 87942240
4-[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89427087
4-[[4-[4-(4-methylpiperazin-1-yl)phenyl]-1,3-thiazol-2-yl]amino]benzoic acid
CID 58911122
3-[[4-(3-bromo-4-piperazin-1-ylphenyl)-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzenesulfonamide
CID 71472129

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The IUPAC name of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide (CID 87944560) is 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide.
What is the SMILES notation for 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The canonical SMILES for 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is CC(C)Oc1ccc(C(N)=O)cc1Nc1nc(-c2ccnc(N3CCN(C)CC3)c2)cs1.
What is the InChIKey of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
The InChIKey is HTLOTHMCBSPDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-15(2)31-20-5-4-17(22(24)30)12-18(20)26-23-27-19(14-32-23)16-6-7-25-21(13-16)29-10-8-28(3)9-11-29/h4-7,12-15H,8-11H2,1-3H3,(H2,24,30)(H,26,27).
What are the key properties of 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide?
3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide has a molecular weight of 452.58 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 87944560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).