[2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C26H30F3N5O5S2 — CID 71252559

IUPAC[2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O)N1CCN(c2ncc(C(F)(F)F)cc2C2CC2)CC1
InChIInChI=1S/C26H30F3N5O5S2/c27-26(28,29)19-15-22(18-3-4-18)24(30-17-19)31-9-11-32(12-10-31)25(35)21-6-5-20(33-7-1-13-40(33,36)37)16-23(21)34-8-2-14-41(34,38)39/h5-6,15-18H,1-4,7-14H2
InChIKeyFZQHLQNCDPSKQP-UHFFFAOYSA-N
MW613.68 g/mol
LogP3.02
Rot. Bonds5

About [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

[2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 71252559) has the molecular formula C26H30F3N5O5S2 and a molecular weight of 613.68 g/mol. Its IUPAC name is [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID71252559
Molecular FormulaC26H30F3N5O5S2
Molecular Weight613.68 g/mol
Exact Mass613.16
IUPAC Name[2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O)N1CCN(c2ncc(C(F)(F)F)cc2C2CC2)CC1
InChIInChI=1S/C26H30F3N5O5S2/c27-26(28,29)19-15-22(18-3-4-18)24(30-17-19)31-9-11-32(12-10-31)25(35)21-6-5-20(33-7-1-13-40(33,36)37)16-23(21)34-8-2-14-41(34,38)39/h5-6,15-18H,1-4,7-14H2
InChIKeyFZQHLQNCDPSKQP-UHFFFAOYSA-N
XLogP3.02
TPSA111.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.68
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]-3-fluorophenyl]-4-methyl-1,3-oxazolidin-2-one;hydrochloride
CID 67381361
[4-(3,5-dicyclopropyl-2-pyridinyl)piperazin-1-yl]-[6-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methyl-3-pyridinyl]methanone
CID 71251880
3-[4-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 67380947
(4R)-3-[4-[4-(3,5-dimethyl-2-pyridinyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58484526
[4-(3,5-dimethyl-2-pyridinyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(piperidine-1-carbonyl)phenyl]methanone
CID 71252425
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(pyrrolidine-1-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 71252388
(4R)-3-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]-4-ethyl-1,3-oxazolidin-2-one
CID 58484670
[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-(morpholine-4-carbonyl)phenyl]-[4-(5-ethyl-3-methyl-2-pyridinyl)piperazin-1-yl]methanone
CID 71252746
[4-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 55587048
1-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylbenzoyl]piperidine-4-carboxylic acid
CID 119349201
1-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-[4-(3,5,6-trimethyl-2-pyridinyl)piperazine-1-carbonyl]phenyl]imidazolidin-2-one
CID 71252205
1-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]pyrrolidin-2-one
CID 71261357

Frequently Asked Questions

What is the IUPAC name of [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 71252559) is [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is O=C(c1ccc(N2CCCS2(=O)=O)cc1N1CCCS1(=O)=O)N1CCN(c2ncc(C(F)(F)F)cc2C2CC2)CC1.
What is the InChIKey of [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is FZQHLQNCDPSKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O5S2/c27-26(28,29)19-15-22(18-3-4-18)24(30-17-19)31-9-11-32(12-10-31)25(35)21-6-5-20(33-7-1-13-40(33,36)37)16-23(21)34-8-2-14-41(34,38)39/h5-6,15-18H,1-4,7-14H2.
What are the key properties of [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
[2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 613.68 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 71252559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).