N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

C21H23N7O3S2 — CID 139307731

IUPACN-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCNS3(=O)=O)n2)c1
InChIInChI=1S/C21H23N7O3S2/c1-31-16-5-2-4-15(14-16)18-19(28-12-13-32-21(28)26-18)17-6-8-22-20(25-17)23-9-11-27-10-3-7-24-33(27,29)30/h2,4-6,8,12-14,24H,3,7,9-11H2,1H3,(H,22,23,25)
InChIKeyHMYRHTUJSGBXRF-UHFFFAOYSA-N
MW485.60 g/mol
LogP2.48
Rot. Bonds7

About N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine

N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 139307731) has the molecular formula C21H23N7O3S2 and a molecular weight of 485.60 g/mol. Its IUPAC name is N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
PubChem CID139307731
Molecular FormulaC21H23N7O3S2
Molecular Weight485.60 g/mol
Exact Mass485.13
IUPAC NameN-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCNS3(=O)=O)n2)c1
InChIInChI=1S/C21H23N7O3S2/c1-31-16-5-2-4-15(14-16)18-19(28-12-13-32-21(28)26-18)17-6-8-22-20(25-17)23-9-11-27-10-3-7-24-33(27,29)30/h2,4-6,8,12-14,24H,3,7,9-11H2,1H3,(H,22,23,25)
InChIKeyHMYRHTUJSGBXRF-UHFFFAOYSA-N
XLogP2.48
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 139307731) is N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCNS3(=O)=O)n2)c1.
What is the InChIKey of N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is HMYRHTUJSGBXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3S2/c1-31-16-5-2-4-15(14-16)18-19(28-12-13-32-21(28)26-18)17-6-8-22-20(25-17)23-9-11-27-10-3-7-24-33(27,29)30/h2,4-6,8,12-14,24H,3,7,9-11H2,1H3,(H,22,23,25).
What are the key properties of N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 485.60 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 139307731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).