1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid

C23H29N3O5S — CID 56968359

IUPAC1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1
InChIInChI=1S/C23H29N3O5S/c27-23(28)20-9-11-24(12-10-20)13-14-25-15-16-26(32(25,29)30)18-19-5-4-8-22(17-19)31-21-6-2-1-3-7-21/h1-8,17,20H,9-16,18H2,(H,27,28)
InChIKeyOKOROPKVOYWSRY-UHFFFAOYSA-N
MW459.57 g/mol
LogP2.64
Rot. Bonds8

About 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid

1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid (PubChem CID 56968359) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid
PubChem CID56968359
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Name1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1
InChIInChI=1S/C23H29N3O5S/c27-23(28)20-9-11-24(12-10-20)13-14-25-15-16-26(32(25,29)30)18-19-5-4-8-22(17-19)31-21-6-2-1-3-7-21/h1-8,17,20H,9-16,18H2,(H,27,28)
InChIKeyOKOROPKVOYWSRY-UHFFFAOYSA-N
XLogP2.64
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide;hydrochloride
CID 56969021
2-[2-(4-benzylsulfonylpiperazin-1-yl)ethyl]-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidine 1,1-dioxide
CID 56968591
2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl methanesulfonate
CID 56968148
1-[(4-phenoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3912866
N-[[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]methyl]cyclopropanecarboxamide
CID 131895443
2-[methyl-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 122042964
1-[(3-butoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4544564
1-[2-oxo-2-(3-phenoxyanilino)ethyl]piperidine-4-carboxylic acid
CID 119907077
1-[(3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 65066222
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
1-[[4-(3-bromophenoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 122036328

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid (CID 56968359) is 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(CCN2CCN(Cc3cccc(Oc4ccccc4)c3)S2(=O)=O)CC1.
What is the InChIKey of 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid?
The InChIKey is OKOROPKVOYWSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c27-23(28)20-9-11-24(12-10-20)13-14-25-15-16-26(32(25,29)30)18-19-5-4-8-22(17-19)31-21-6-2-1-3-7-21/h1-8,17,20H,9-16,18H2,(H,27,28).
What are the key properties of 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid?
1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid has a molecular weight of 459.57 g/mol, XLogP of 2.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1,1-dioxo-5-[(3-phenoxyphenyl)methyl]-1,2,5-thiadiazolidin-2-yl]ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 56968359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).