[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone

C28H32ClN3O3S2 — CID 134263536

IUPAC[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(N5CCCS5(=O)=O)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C28H32ClN3O3S2/c1-28(2,3)26-16-19(9-10-30-26)25-15-21(18-36-25)23-8-7-20(14-24(23)29)27(33)31-11-4-6-22(17-31)32-12-5-13-37(32,34)35/h7-10,14-16,18,22H,4-6,11-13,17H2,1-3H3
InChIKeyDVUAZLXRFRISKF-UHFFFAOYSA-N
MW558.17 g/mol
LogP6.07
Rot. Bonds4

About [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone

[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone (PubChem CID 134263536) has the molecular formula C28H32ClN3O3S2 and a molecular weight of 558.17 g/mol. Its IUPAC name is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone
PubChem CID134263536
Molecular FormulaC28H32ClN3O3S2
Molecular Weight558.17 g/mol
Exact Mass557.16
IUPAC Name[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(N5CCCS5(=O)=O)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C28H32ClN3O3S2/c1-28(2,3)26-16-19(9-10-30-26)25-15-21(18-36-25)23-8-7-20(14-24(23)29)27(33)31-11-4-6-22(17-31)32-12-5-13-37(32,34)35/h7-10,14-16,18,22H,4-6,11-13,17H2,1-3H3
InChIKeyDVUAZLXRFRISKF-UHFFFAOYSA-N
XLogP6.07
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.17
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone (CID 134263536) is [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(N5CCCS5(=O)=O)C4)cc3Cl)cs2)ccn1.
What is the InChIKey of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone?
The InChIKey is DVUAZLXRFRISKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O3S2/c1-28(2,3)26-16-19(9-10-30-26)25-15-21(18-36-25)23-8-7-20(14-24(23)29)27(33)31-11-4-6-22(17-31)32-12-5-13-37(32,34)35/h7-10,14-16,18,22H,4-6,11-13,17H2,1-3H3.
What are the key properties of [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone?
[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone has a molecular weight of 558.17 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 134263536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).