(2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol

C24H29N3O2S — CID 20720195

IUPAC(2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol
SMILESCCN1CCN(c2nc(-c3ccc([C@H]4C[C@@H](O)CCO4)cc3)cc3ccsc23)CC1
InChIInChI=1S/C24H29N3O2S/c1-2-26-9-11-27(12-10-26)24-23-19(8-14-30-23)15-21(25-24)17-3-5-18(6-4-17)22-16-20(28)7-13-29-22/h3-6,8,14-15,20,22,28H,2,7,9-13,16H2,1H3/t20-,22+/m0/s1
InChIKeyNUUAPGIGIVNWEI-RBBKRZOGSA-N
MW423.58 g/mol
LogP4.32
Rot. Bonds4

About (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol

(2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol (PubChem CID 20720195) has the molecular formula C24H29N3O2S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol.

Molecular Properties

Compound Name(2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol
PubChem CID20720195
Molecular FormulaC24H29N3O2S
Molecular Weight423.58 g/mol
Exact Mass423.20
IUPAC Name(2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol
SMILESCCN1CCN(c2nc(-c3ccc([C@H]4C[C@@H](O)CCO4)cc3)cc3ccsc23)CC1
InChIInChI=1S/C24H29N3O2S/c1-2-26-9-11-27(12-10-26)24-23-19(8-14-30-23)15-21(25-24)17-3-5-18(6-4-17)22-16-20(28)7-13-29-22/h3-6,8,14-15,20,22,28H,2,7,9-13,16H2,1H3/t20-,22+/m0/s1
InChIKeyNUUAPGIGIVNWEI-RBBKRZOGSA-N
XLogP4.32
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol?
The IUPAC name of (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol (CID 20720195) is (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol.
What is the SMILES notation for (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol?
The canonical SMILES for (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol is CCN1CCN(c2nc(-c3ccc([C@H]4C[C@@H](O)CCO4)cc3)cc3ccsc23)CC1.
What is the InChIKey of (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol?
The InChIKey is NUUAPGIGIVNWEI-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H29N3O2S/c1-2-26-9-11-27(12-10-26)24-23-19(8-14-30-23)15-21(25-24)17-3-5-18(6-4-17)22-16-20(28)7-13-29-22/h3-6,8,14-15,20,22,28H,2,7,9-13,16H2,1H3/t20-,22+/m0/s1.
What are the key properties of (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol?
(2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol has a molecular weight of 423.58 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[4-[7-(4-ethylpiperazin-1-yl)thieno[2,3-c]pyridin-5-yl]phenyl]oxan-4-ol is sourced from PubChem (CID 20720195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).