N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

C29H21ClN6OS — CID 42634166

IUPACN-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C29H21ClN6OS/c30-21-9-11-22(12-10-21)33-28-31-14-13-24(34-28)27-26(35-29-36(27)15-16-38-29)20-7-4-8-23(18-20)32-25(37)17-19-5-2-1-3-6-19/h1-16,18H,17H2,(H,32,37)(H,31,33,34)
InChIKeyOZOZCTKIIRGPEC-UHFFFAOYSA-N
MW537.05 g/mol
LogP7.10
Rot. Bonds7

About N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide

N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 42634166) has the molecular formula C29H21ClN6OS and a molecular weight of 537.05 g/mol. Its IUPAC name is N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
PubChem CID42634166
Molecular FormulaC29H21ClN6OS
Molecular Weight537.05 g/mol
Exact Mass536.12
IUPAC NameN-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C29H21ClN6OS/c30-21-9-11-22(12-10-21)33-28-31-14-13-24(34-28)27-26(35-29-36(27)15-16-38-29)20-7-4-8-23(18-20)32-25(37)17-19-5-2-1-3-6-19/h1-16,18H,17H2,(H,32,37)(H,31,33,34)
InChIKeyOZOZCTKIIRGPEC-UHFFFAOYSA-N
XLogP7.10
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.05
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (CID 42634166) is N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
The InChIKey is OZOZCTKIIRGPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN6OS/c30-21-9-11-22(12-10-21)33-28-31-14-13-24(34-28)27-26(35-29-36(27)15-16-38-29)20-7-4-8-23(18-20)32-25(37)17-19-5-2-1-3-6-19/h1-16,18H,17H2,(H,32,37)(H,31,33,34).
What are the key properties of N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide?
N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 537.05 g/mol, XLogP of 7.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(4-chloroanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 42634166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).