3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

C20H21N7O3S2 — CID 138632019

IUPAC3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESO=S1(=O)NCCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1
InChIInChI=1S/C20H21N7O3S2/c28-15-4-1-3-14(13-15)17-18(27-11-12-31-20(27)25-17)16-5-7-21-19(24-16)22-8-10-26-9-2-6-23-32(26,29)30/h1,3-5,7,11-13,23,28H,2,6,8-10H2,(H,21,22,24)
InChIKeyDOPSOTASKNWJRT-UHFFFAOYSA-N
MW471.57 g/mol
LogP2.18
Rot. Bonds6

About 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol

3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (PubChem CID 138632019) has the molecular formula C20H21N7O3S2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.

Molecular Properties

Compound Name3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
PubChem CID138632019
Molecular FormulaC20H21N7O3S2
Molecular Weight471.57 g/mol
Exact Mass471.11
IUPAC Name3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
SMILESO=S1(=O)NCCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1
InChIInChI=1S/C20H21N7O3S2/c28-15-4-1-3-14(13-15)17-18(27-11-12-31-20(27)25-17)16-5-7-21-19(24-16)22-8-10-26-9-2-6-23-32(26,29)30/h1,3-5,7,11-13,23,28H,2,6,8-10H2,(H,21,22,24)
InChIKeyDOPSOTASKNWJRT-UHFFFAOYSA-N
XLogP2.18
TPSA124.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.57
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol 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 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
The IUPAC name of 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol (CID 138632019) is 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol.
What is the SMILES notation for 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
The canonical SMILES for 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is O=S1(=O)NCCCN1CCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1.
What is the InChIKey of 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
The InChIKey is DOPSOTASKNWJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O3S2/c28-15-4-1-3-14(13-15)17-18(27-11-12-31-20(27)25-17)16-5-7-21-19(24-16)22-8-10-26-9-2-6-23-32(26,29)30/h1,3-5,7,11-13,23,28H,2,6,8-10H2,(H,21,22,24).
What are the key properties of 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol?
3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol has a molecular weight of 471.57 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol is sourced from PubChem (CID 138632019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).