(3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide

C23H31N3O3S — CID 51359889

IUPAC(3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN([C@H]3CS(=O)(=O)N[C@@H]3COCc3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-19-6-5-9-21(14-19)15-25-10-12-26(13-11-25)23-18-30(27,28)24-22(23)17-29-16-20-7-3-2-4-8-20/h2-9,14,22-24H,10-13,15-18H2,1H3/t22-,23+/m1/s1
InChIKeyOXVHVWFIFDXSCU-PKTZIBPZSA-N
MW429.59 g/mol
LogP2.00
Rot. Bonds7

About (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide

(3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide (PubChem CID 51359889) has the molecular formula C23H31N3O3S and a molecular weight of 429.59 g/mol. Its IUPAC name is (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
PubChem CID51359889
Molecular FormulaC23H31N3O3S
Molecular Weight429.59 g/mol
Exact Mass429.21
IUPAC Name(3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide
SMILESCc1cccc(CN2CCN([C@H]3CS(=O)(=O)N[C@@H]3COCc3ccccc3)CC2)c1
InChIInChI=1S/C23H31N3O3S/c1-19-6-5-9-21(14-19)15-25-10-12-26(13-11-25)23-18-30(27,28)24-22(23)17-29-16-20-7-3-2-4-8-20/h2-9,14,22-24H,10-13,15-18H2,1H3/t22-,23+/m1/s1
InChIKeyOXVHVWFIFDXSCU-PKTZIBPZSA-N
XLogP2.00
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
The IUPAC name of (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide (CID 51359889) is (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide.
What is the SMILES notation for (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
The canonical SMILES for (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide is Cc1cccc(CN2CCN([C@H]3CS(=O)(=O)N[C@@H]3COCc3ccccc3)CC2)c1.
What is the InChIKey of (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
The InChIKey is OXVHVWFIFDXSCU-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H31N3O3S/c1-19-6-5-9-21(14-19)15-25-10-12-26(13-11-25)23-18-30(27,28)24-22(23)17-29-16-20-7-3-2-4-8-20/h2-9,14,22-24H,10-13,15-18H2,1H3/t22-,23+/m1/s1.
What are the key properties of (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide?
(3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide has a molecular weight of 429.59 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-3-(phenylmethoxymethyl)-1,2-thiazolidine 1,1-dioxide is sourced from PubChem (CID 51359889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).