[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone

C22H32N4O4S2 — CID 95086900

IUPAC[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCC[C@@H]1CCCCN1S(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCOCC3)s2)n(C)c1C
InChIInChI=1S/C22H32N4O4S2/c1-5-17-8-6-7-9-26(17)32(28,29)19-14-18(24(4)16(19)3)21-23-15(2)20(31-21)22(27)25-10-12-30-13-11-25/h14,17H,5-13H2,1-4H3/t17-/m1/s1
InChIKeyDDFDABSBQPKIIK-QGZVFWFLSA-N
MW480.66 g/mol
LogP3.19
Rot. Bonds5

About [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone

[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (PubChem CID 95086900) has the molecular formula C22H32N4O4S2 and a molecular weight of 480.66 g/mol. Its IUPAC name is [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
PubChem CID95086900
Molecular FormulaC22H32N4O4S2
Molecular Weight480.66 g/mol
Exact Mass480.19
IUPAC Name[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone
SMILESCC[C@@H]1CCCCN1S(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCOCC3)s2)n(C)c1C
InChIInChI=1S/C22H32N4O4S2/c1-5-17-8-6-7-9-26(17)32(28,29)19-14-18(24(4)16(19)3)21-23-15(2)20(31-21)22(27)25-10-12-30-13-11-25/h14,17H,5-13H2,1-4H3/t17-/m1/s1
InChIKeyDDFDABSBQPKIIK-QGZVFWFLSA-N
XLogP3.19
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.66
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-piperidin-1-ylmethanone
CID 93061503
azepan-1-yl-[2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 53114912
[2-[1,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 53031478
[4-(2-ethylpiperidin-1-yl)sulfonyl-1,5-dimethylpyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53068605
5-[5-(azepane-1-carbonyl)-4-methyl-1,3-thiazol-2-yl]-N-ethyl-1,2-dimethylpyrrole-3-sulfonamide
CID 53114923
1,2-dimethyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]-N-(thiophen-2-ylmethyl)pyrrole-3-sulfonamide
CID 53114838
N-butan-2-yl-1,2-dimethyl-5-[4-methyl-5-(piperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114727
N-cyclohexyl-N,1,2-trimethyl-5-[4-methyl-5-(4-methylpiperidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114875
N-(2,6-dimethylphenyl)-1,2-dimethyl-5-[4-methyl-5-(pyrrolidine-1-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53114958
N-cycloheptyl-1-methyl-5-[4-methyl-5-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]pyrrole-3-sulfonamide
CID 53138770
[2-[4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-pyrrolidin-1-ylmethanone
CID 53114974
2-(1,5-dimethyl-4-pyrrolidin-1-ylsulfonylpyrrol-2-yl)-N,N-diethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 53115028

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone (CID 95086900) is [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is CC[C@@H]1CCCCN1S(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCOCC3)s2)n(C)c1C.
What is the InChIKey of [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is DDFDABSBQPKIIK-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N4O4S2/c1-5-17-8-6-7-9-26(17)32(28,29)19-14-18(24(4)16(19)3)21-23-15(2)20(31-21)22(27)25-10-12-30-13-11-25/h14,17H,5-13H2,1-4H3/t17-/m1/s1.
What are the key properties of [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone?
[2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 480.66 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonyl-1,5-dimethylpyrrol-2-yl]-4-methyl-1,3-thiazol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 95086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).