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

C22H25N7O3S2 — CID 139307684

IUPAC4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C)S3(=O)=O)n2)c1
InChIInChI=1S/C22H25N7O3S2/c1-27-10-4-11-28(34(27,30)31)12-9-24-21-23-8-7-18(25-21)20-19(26-22-29(20)13-14-33-22)16-5-3-6-17(15-16)32-2/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,23,24,25)
InChIKeyGAXNSRXKNPVDFN-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.82
Rot. Bonds7

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

4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine (PubChem CID 139307684) has the molecular formula C22H25N7O3S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine
PubChem CID139307684
Molecular FormulaC22H25N7O3S2
Molecular Weight499.62 g/mol
Exact Mass499.15
IUPAC Name4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C)S3(=O)=O)n2)c1
InChIInChI=1S/C22H25N7O3S2/c1-27-10-4-11-28(34(27,30)31)12-9-24-21-23-8-7-18(25-21)20-19(26-22-29(20)13-14-33-22)16-5-3-6-17(15-16)32-2/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,23,24,25)
InChIKeyGAXNSRXKNPVDFN-UHFFFAOYSA-N
XLogP2.82
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine?
The IUPAC name of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine (CID 139307684) is 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine?
The canonical SMILES for 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCCN(C)S3(=O)=O)n2)c1.
What is the InChIKey of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine?
The InChIKey is GAXNSRXKNPVDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S2/c1-27-10-4-11-28(34(27,30)31)12-9-24-21-23-8-7-18(25-21)20-19(26-22-29(20)13-14-33-22)16-5-3-6-17(15-16)32-2/h3,5-8,13-15H,4,9-12H2,1-2H3,(H,23,24,25).
What are the key properties of 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine?
4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine has a molecular weight of 499.62 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[2-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)ethyl]pyrimidin-2-amine is sourced from PubChem (CID 139307684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).