1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

C22H29N3O5S2 — CID 41118075

IUPAC1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C22H29N3O5S2/c1-16-12-20(17(2)25(16)14-18-4-3-9-30-18)21(26)15-31-22-6-5-19(13-23-22)32(27,28)24-7-10-29-11-8-24/h5-6,12-13,18H,3-4,7-11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyYLONZLNEZLNTOJ-GOSISDBHSA-N
MW479.62 g/mol
LogP2.67
Rot. Bonds8

About 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone

1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (PubChem CID 41118075) has the molecular formula C22H29N3O5S2 and a molecular weight of 479.62 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
PubChem CID41118075
Molecular FormulaC22H29N3O5S2
Molecular Weight479.62 g/mol
Exact Mass479.15
IUPAC Name1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
SMILESCc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1C[C@H]1CCCO1
InChIInChI=1S/C22H29N3O5S2/c1-16-12-20(17(2)25(16)14-18-4-3-9-30-18)21(26)15-31-22-6-5-19(13-23-22)32(27,28)24-7-10-29-11-8-24/h5-6,12-13,18H,3-4,7-11,14-15H2,1-2H3/t18-/m1/s1
InChIKeyYLONZLNEZLNTOJ-GOSISDBHSA-N
XLogP2.67
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 32549977
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-1-naphthalen-2-ylethanone
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1-(2,5-dimethylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 38976769
2-(oxan-2-ylmethylsulfanyl)-5-pyrrolidin-1-ylsulfonylpyridine
CID 42928894
1-(azepan-1-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 7569990
1-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 27587172
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-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-(4,6,8-trimethylquinolin-2-yl)sulfanylethanone
CID 2418061
N-(3,5-dimethylphenyl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 17429620
1-(2-methylmorpholin-4-yl)-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone
CID 24578006
1-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 4880642

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The IUPAC name of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone (CID 41118075) is 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is Cc1cc(C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cn2)c(C)n1C[C@H]1CCCO1.
What is the InChIKey of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
The InChIKey is YLONZLNEZLNTOJ-GOSISDBHSA-N. The full InChI is InChI=1S/C22H29N3O5S2/c1-16-12-20(17(2)25(16)14-18-4-3-9-30-18)21(26)15-31-22-6-5-19(13-23-22)32(27,28)24-7-10-29-11-8-24/h5-6,12-13,18H,3-4,7-11,14-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone?
1-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone has a molecular weight of 479.62 g/mol, XLogP of 2.67, 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-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]ethanone is sourced from PubChem (CID 41118075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).