(3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

C19H25N3O4S — CID 167954822

IUPAC(3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(Cc2nc(-c3ccccc3)co2)CC1
InChIInChI=1S/C19H25N3O4S/c1-25-18-14-27(23,24)13-17(18)22-9-7-21(8-10-22)11-19-20-16(12-26-19)15-5-3-2-4-6-15/h2-6,12,17-18H,7-11,13-14H2,1H3/t17-,18+/m0/s1
InChIKeyTZUMUTPWXBVPLZ-ZWKOTPCHSA-N
MW391.49 g/mol
LogP1.27
Rot. Bonds5

About (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide

(3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 167954822) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID167954822
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Name(3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESCO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(Cc2nc(-c3ccccc3)co2)CC1
InChIInChI=1S/C19H25N3O4S/c1-25-18-14-27(23,24)13-17(18)22-9-7-21(8-10-22)11-19-20-16(12-26-19)15-5-3-2-4-6-15/h2-6,12,17-18H,7-11,13-14H2,1H3/t17-,18+/m0/s1
InChIKeyTZUMUTPWXBVPLZ-ZWKOTPCHSA-N
XLogP1.27
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 167954822) is (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is CO[C@@H]1CS(=O)(=O)C[C@@H]1N1CCN(Cc2nc(-c3ccccc3)co2)CC1.
What is the InChIKey of (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is TZUMUTPWXBVPLZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-25-18-14-27(23,24)13-17(18)22-9-7-21(8-10-22)11-19-20-16(12-26-19)15-5-3-2-4-6-15/h2-6,12,17-18H,7-11,13-14H2,1H3/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide?
(3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 391.49 g/mol, XLogP of 1.27, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methoxy-4-[4-[(4-phenyl-1,3-oxazol-2-yl)methyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 167954822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).