[(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

C27H35N5O5S — CID 59666126

IUPAC[(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4c(C)noc4C)C[C@H]3c3c(C)noc3C)CC2)c1
InChIInChI=1S/C27H35N5O5S/c1-16-7-8-17(2)24(13-16)30-9-11-31(12-10-30)27(33)23-15-32(14-22(23)25-18(3)28-36-20(25)5)38(34,35)26-19(4)29-37-21(26)6/h7-8,13,22-23H,9-12,14-15H2,1-6H3/t22-,23?/m1/s1
InChIKeyRQBANXRZGMOQKV-WTQRLHSKSA-N
MW541.67 g/mol
LogP3.27
Rot. Bonds5

About [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone

[(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 59666126) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID59666126
Molecular FormulaC27H35N5O5S
Molecular Weight541.67 g/mol
Exact Mass541.24
IUPAC Name[(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
SMILESCc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4c(C)noc4C)C[C@H]3c3c(C)noc3C)CC2)c1
InChIInChI=1S/C27H35N5O5S/c1-16-7-8-17(2)24(13-16)30-9-11-31(12-10-30)27(33)23-15-32(14-22(23)25-18(3)28-36-20(25)5)38(34,35)26-19(4)29-37-21(26)6/h7-8,13,22-23H,9-12,14-15H2,1-6H3/t22-,23?/m1/s1
InChIKeyRQBANXRZGMOQKV-WTQRLHSKSA-N
XLogP3.27
TPSA112.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone with MolForge

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Related Compounds

[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-4-(furan-3-yl)pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 143257582
[(3S,4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 162322310
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1,2-oxazole
CID 20851639
2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 120975076
[(3S)-4-(1,3-benzodioxol-5-yl)-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 143257584
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S)-4-(furan-3-yl)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 143257575
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(1S,2R)-2-(4-methylphenyl)cyclopropyl]methanone
CID 170230570
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-[(1S,2R)-2-(2-fluorophenyl)cyclopropyl]methanone
CID 52543843
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]azetidine-3-carboxylic acid
CID 62707263

Frequently Asked Questions

What is the IUPAC name of [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone (CID 59666126) is [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is Cc1ccc(C)c(N2CCN(C(=O)C3CN(S(=O)(=O)c4c(C)noc4C)C[C@H]3c3c(C)noc3C)CC2)c1.
What is the InChIKey of [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is RQBANXRZGMOQKV-WTQRLHSKSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-16-7-8-17(2)24(13-16)30-9-11-31(12-10-30)27(33)23-15-32(14-22(23)25-18(3)28-36-20(25)5)38(34,35)26-19(4)29-37-21(26)6/h7-8,13,22-23H,9-12,14-15H2,1-6H3/t22-,23?/m1/s1.
What are the key properties of [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone?
[(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 541.67 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 59666126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).