[4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate

C23H33N3O4S2 — CID 130304984

IUPAC[4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
SMILESCCc1sc(N2CCN(c3ccc(COC(C)=O)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C
InChIInChI=1S/C23H33N3O4S2/c1-7-21-16(4)24-23(31-21)26-11-10-25(13-20(26)15(2)3)19-9-8-18(14-30-17(5)27)22(12-19)32(6,28)29/h8-9,12,15,20H,7,10-11,13-14H2,1-6H3/t20-/m0/s1
InChIKeyMJZSREGLEZVIDB-FQEVSTJZSA-N
MW479.67 g/mol
LogP3.83
Rot. Bonds7

About [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate

[4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate (PubChem CID 130304984) has the molecular formula C23H33N3O4S2 and a molecular weight of 479.67 g/mol. Its IUPAC name is [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate.

Molecular Properties

Compound Name[4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
PubChem CID130304984
Molecular FormulaC23H33N3O4S2
Molecular Weight479.67 g/mol
Exact Mass479.19
IUPAC Name[4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate
SMILESCCc1sc(N2CCN(c3ccc(COC(C)=O)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C
InChIInChI=1S/C23H33N3O4S2/c1-7-21-16(4)24-23(31-21)26-11-10-25(13-20(26)15(2)3)19-9-8-18(14-30-17(5)27)22(12-19)32(6,28)29/h8-9,12,15,20H,7,10-11,13-14H2,1-6H3/t20-/m0/s1
InChIKeyMJZSREGLEZVIDB-FQEVSTJZSA-N
XLogP3.83
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The IUPAC name of [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate (CID 130304984) is [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate.
What is the SMILES notation for [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The canonical SMILES for [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate is CCc1sc(N2CCN(c3ccc(COC(C)=O)c(S(C)(=O)=O)c3)C[C@H]2C(C)C)nc1C.
What is the InChIKey of [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
The InChIKey is MJZSREGLEZVIDB-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H33N3O4S2/c1-7-21-16(4)24-23(31-21)26-11-10-25(13-20(26)15(2)3)19-9-8-18(14-30-17(5)27)22(12-19)32(6,28)29/h8-9,12,15,20H,7,10-11,13-14H2,1-6H3/t20-/m0/s1.
What are the key properties of [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate?
[4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate has a molecular weight of 479.67 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R)-4-(5-ethyl-4-methyl-1,3-thiazol-2-yl)-3-propan-2-ylpiperazin-1-yl]-2-methylsulfonylphenyl]methyl acetate is sourced from PubChem (CID 130304984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).