3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide

C25H31N5OS — CID 158405486

IUPAC3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide
SMILESCC(C)Cc1ccc(C(N)=O)cc1Cc1nc(-c2ccc(N3CCN(C)CC3)nc2)cs1
InChIInChI=1S/C25H31N5OS/c1-17(2)12-18-4-5-19(25(26)31)13-21(18)14-24-28-22(16-32-24)20-6-7-23(27-15-20)30-10-8-29(3)9-11-30/h4-7,13,15-17H,8-12,14H2,1-3H3,(H2,26,31)
InChIKeyGYQDRUCQGMTPPL-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.85
Rot. Bonds7

About 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide

3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide (PubChem CID 158405486) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide
PubChem CID158405486
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC Name3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide
SMILESCC(C)Cc1ccc(C(N)=O)cc1Cc1nc(-c2ccc(N3CCN(C)CC3)nc2)cs1
InChIInChI=1S/C25H31N5OS/c1-17(2)12-18-4-5-19(25(26)31)13-21(18)14-24-28-22(16-32-24)20-6-7-23(27-15-20)30-10-8-29(3)9-11-30/h4-7,13,15-17H,8-12,14H2,1-3H3,(H2,26,31)
InChIKeyGYQDRUCQGMTPPL-UHFFFAOYSA-N
XLogP3.85
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide with MolForge

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Related Compounds

3-[[4-[4-methyl-2-[4-(5-methyl-2-pyridinyl)piperazine-1-carbonyl]-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]-4-propan-2-yloxybenzamide
CID 161448338
4-ethoxy-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]benzamide;1-[4-methoxy-2-methyl-5-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]phenyl]ethanone;1-[3-methoxy-4-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]ethanone;1-[4-methoxy-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]ethanone;1-[4-methoxy-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]phenyl]propan-2-one;2-[(2-methyl-1-benzofuran-7-yl)methyl]-4-pyridin-3-yl-1,3-thiazole;4-propan-2-yloxy-3-[(4-pyridin-3-yl-1,3-thiazol-2-yl)methyl]benzamide
CID 159458048
3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]amino]-4-propan-2-yloxybenzamide
CID 87944560
1-[3-[[4-(2-chloro-4-pyridinyl)-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)phenyl]ethanone;1-[4-methoxy-3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]phenyl]ethanone;4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazole;4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-2-[(5-methylsulfonyl-2-propan-2-yloxyphenyl)methyl]-1,3-thiazole;1-[3-[[4-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)phenyl]ethanone;1-[3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(trifluoromethoxy)phenyl]ethanone
CID 160522386
3-[[4-(2-amino-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]methyl]-4-methoxybenzamide
CID 159105325
1-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]ethanone
CID 22893150
4-[4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]oxan-4-yl]benzoic acid
CID 66619527
3-[[4-(1-methylbenzimidazol-5-yl)-1,3-thiazol-2-yl]amino]-4-(2-methylpropyl)benzamide
CID 87941730
4-ethoxy-3-[[4-[4-methyl-2-(4-methyl-1,4-diazepane-1-carbonyl)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]methyl]benzamide
CID 159606715
1-[4-[2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-4-yl]phenyl]ethanone
CID 22893126
4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-2-amine
CID 141132498
2-(2-amino-5-phenylphenyl)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
CID 158909763

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide?
The IUPAC name of 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide (CID 158405486) is 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide.
What is the SMILES notation for 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide?
The canonical SMILES for 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide is CC(C)Cc1ccc(C(N)=O)cc1Cc1nc(-c2ccc(N3CCN(C)CC3)nc2)cs1.
What is the InChIKey of 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide?
The InChIKey is GYQDRUCQGMTPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/c1-17(2)12-18-4-5-19(25(26)31)13-21(18)14-24-28-22(16-32-24)20-6-7-23(27-15-20)30-10-8-29(3)9-11-30/h4-7,13,15-17H,8-12,14H2,1-3H3,(H2,26,31).
What are the key properties of 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide?
3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide has a molecular weight of 449.62 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-thiazol-2-yl]methyl]-4-(2-methylpropyl)benzamide is sourced from PubChem (CID 158405486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).