1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone

C23H32N4O4S2 — CID 41242962

IUPAC1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C23H32N4O4S2/c1-17-13-21(18(2)27(17)15-19-5-4-12-31-19)22(28)16-32-23-7-6-20(14-24-23)33(29,30)26-10-8-25(3)9-11-26/h6-7,13-14,19H,4-5,8-12,15-16H2,1-3H3/t19-/m0/s1
InChIKeyJIUBDZBMEDOLAB-IBGZPJMESA-N
MW492.67 g/mol
LogP2.59
Rot. Bonds8

About 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone

1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone (PubChem CID 41242962) has the molecular formula C23H32N4O4S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone
PubChem CID41242962
Molecular FormulaC23H32N4O4S2
Molecular Weight492.67 g/mol
Exact Mass492.19
IUPAC Name1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1C[C@@H]1CCCO1
InChIInChI=1S/C23H32N4O4S2/c1-17-13-21(18(2)27(17)15-19-5-4-12-31-19)22(28)16-32-23-7-6-20(14-24-23)33(29,30)26-10-8-25(3)9-11-26/h6-7,13-14,19H,4-5,8-12,15-16H2,1-3H3/t19-/m0/s1
InChIKeyJIUBDZBMEDOLAB-IBGZPJMESA-N
XLogP2.59
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.67
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone with MolForge

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Related Compounds

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 41118075
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 32549977
1-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976769
N-cycloheptyl-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
CID 7593969
2-(oxan-2-ylmethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine
CID 42928894
2-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]sulfanyl-N,N-dimethyl-1,3-benzoxazole-5-sulfonamide
CID 40860397
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 27587172
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
CID 2418061
1-methyl-4-[[6-(2-methylprop-2-enylsulfanyl)-3-pyridinyl]sulfonyl]piperazine
CID 17412610
1-(2,5-dimethylthiophen-3-yl)-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38969662
cyclopentyl-[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl]-dimethylazanium
CID 8875694
2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]-1-(2,4,6-trimethylphenyl)ethanone
CID 38969413

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone (CID 41242962) is 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone is Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)c(C)n1C[C@@H]1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone?
The InChIKey is JIUBDZBMEDOLAB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N4O4S2/c1-17-13-21(18(2)27(17)15-19-5-4-12-31-19)22(28)16-32-23-7-6-20(14-24-23)33(29,30)26-10-8-25(3)9-11-26/h6-7,13-14,19H,4-5,8-12,15-16H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone?
1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone has a molecular weight of 492.67 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]ethanone is sourced from PubChem (CID 41242962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).