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

C27H27N7O3S2 — CID 138632022

IUPACN-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(Cc4ccccc4)S3(=O)=O)n2)c1
InChIInChI=1S/C27H27N7O3S2/c1-37-22-9-5-8-21(18-22)24-25(34-16-17-38-27(34)31-24)23-10-11-28-26(30-23)29-12-13-32-14-15-33(39(32,35)36)19-20-6-3-2-4-7-20/h2-11,16-18H,12-15,19H2,1H3,(H,28,29,30)
InChIKeyIVIOUFGAVRASMG-UHFFFAOYSA-N
MW561.69 g/mol
LogP4.00
Rot. Bonds9

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

N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (PubChem CID 138632022) has the molecular formula C27H27N7O3S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
PubChem CID138632022
Molecular FormulaC27H27N7O3S2
Molecular Weight561.69 g/mol
Exact Mass561.16
IUPAC NameN-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(Cc4ccccc4)S3(=O)=O)n2)c1
InChIInChI=1S/C27H27N7O3S2/c1-37-22-9-5-8-21(18-22)24-25(34-16-17-38-27(34)31-24)23-10-11-28-26(30-23)29-12-13-32-14-15-33(39(32,35)36)19-20-6-3-2-4-7-20/h2-11,16-18H,12-15,19H2,1H3,(H,28,29,30)
InChIKeyIVIOUFGAVRASMG-UHFFFAOYSA-N
XLogP4.00
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

Imidazo(2,1-b)thiazole, 6-(4-(4-(4-(2-methoxyphenyl)-1-piperazinyl)butoxy)phenyl)-
CID 9868983
4-fluoro-N-[2-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138607174
3-[5-[2-[2-(5-Methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 138631875
3-fluoro-N-[3-[[4-[6-(3-hydroxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 166633540
2-[(E)-[6-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methylideneamino]guanidine
CID 11485823
4-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607151
3-fluoro-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607152
3-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138607165
N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]naphthalene-2-sulfonamide
CID 138607167
4-fluoro-N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 138607173
4-methoxy-N-[3-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607176
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 138607178

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-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-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine (CID 138632022) is N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-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-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-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-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCN3CCN(Cc4ccccc4)S3(=O)=O)n2)c1.
What is the InChIKey of N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
The InChIKey is IVIOUFGAVRASMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3S2/c1-37-22-9-5-8-21(18-22)24-25(34-16-17-38-27(34)31-24)23-10-11-28-26(30-23)29-12-13-32-14-15-33(39(32,35)36)19-20-6-3-2-4-7-20/h2-11,16-18H,12-15,19H2,1H3,(H,28,29,30).
What are the key properties of N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine?
N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine has a molecular weight of 561.69 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 138632022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).