[4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

C37H43N7O2S — CID 172681485

IUPAC[4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)c(-c2cccc3ccccc23)cn1-c1cncn1CC1CCN(C(=O)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C37H43N7O2S/c1-25(2)35-39-32(23-47-35)36(45)41-14-12-27(13-15-41)21-43-24-38-20-33(43)44-22-31(30-11-7-9-28-8-5-6-10-29(28)30)34(26(44)3)37(46)42-18-16-40(4)17-19-42/h5-11,20,22-25,27H,12-19,21H2,1-4H3
InChIKeyALPMZZCVAIFCJU-UHFFFAOYSA-N
MW649.87 g/mol
LogP6.32
Rot. Bonds7

About [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone

[4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (PubChem CID 172681485) has the molecular formula C37H43N7O2S and a molecular weight of 649.87 g/mol. Its IUPAC name is [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
PubChem CID172681485
Molecular FormulaC37H43N7O2S
Molecular Weight649.87 g/mol
Exact Mass649.32
IUPAC Name[4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
SMILESCc1c(C(=O)N2CCN(C)CC2)c(-c2cccc3ccccc23)cn1-c1cncn1CC1CCN(C(=O)c2csc(C(C)C)n2)CC1
InChIInChI=1S/C37H43N7O2S/c1-25(2)35-39-32(23-47-35)36(45)41-14-12-27(13-15-41)21-43-24-38-20-33(43)44-22-31(30-11-7-9-28-8-5-6-10-29(28)30)34(26(44)3)37(46)42-18-16-40(4)17-19-42/h5-11,20,22-25,27H,12-19,21H2,1-4H3
InChIKeyALPMZZCVAIFCJU-UHFFFAOYSA-N
XLogP6.32
TPSA79.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.87
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone with MolForge

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Related Compounds

[4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidin-1-yl]-naphthalen-2-ylmethanone
CID 22960962
(4-methylpiperazin-1-yl)-[4-naphthalen-1-yl-1-[[3-(piperidin-4-ylmethyl)imidazol-4-yl]methyl]pyrrol-3-yl]methanone
CID 18435763
(4-methylpiperazin-1-yl)-(6-naphthalen-1-ylpyrazin-2-yl)methanone
CID 119060088
(4-fluorophenyl)methyl 4-[[5-[[3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]methyl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 22960960
1-[4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-1-yl]ethanone
CID 110694205
3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-6-pyridin-4-ylpyrimidin-4-one
CID 126942501
[1-[[3-[(4-methylphenyl)methyl]imidazol-4-yl]methyl]-4-naphthalen-1-ylpyrrol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 22891988
2-[1-[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]acetamide
CID 66388714
[2-(1-aminoethyl)-1,3-thiazol-4-yl]-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 66389375
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
[4-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]piperazin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 91833350
3-[[1-(5-methylpyrazine-2-carbonyl)piperidin-4-yl]methyl]quinazolin-4-one
CID 138988468

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone (CID 172681485) is [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is Cc1c(C(=O)N2CCN(C)CC2)c(-c2cccc3ccccc23)cn1-c1cncn1CC1CCN(C(=O)c2csc(C(C)C)n2)CC1.
What is the InChIKey of [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
The InChIKey is ALPMZZCVAIFCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N7O2S/c1-25(2)35-39-32(23-47-35)36(45)41-14-12-27(13-15-41)21-43-24-38-20-33(43)44-22-31(30-11-7-9-28-8-5-6-10-29(28)30)34(26(44)3)37(46)42-18-16-40(4)17-19-42/h5-11,20,22-25,27H,12-19,21H2,1-4H3.
What are the key properties of [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone?
[4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone has a molecular weight of 649.87 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-4-naphthalen-1-ylpyrrol-1-yl]imidazol-1-yl]methyl]piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 172681485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).