ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate

C29H27ClN6O4S2 — CID 57463195

IUPACethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1
InChIInChI=1S/C29H27ClN6O4S2/c1-2-40-27(37)20-7-5-19(6-8-20)25-26(36-16-17-41-29(36)34-25)24-13-14-31-28(33-24)32-22-4-3-15-35(18-22)42(38,39)23-11-9-21(30)10-12-23/h5-14,16-17,22H,2-4,15,18H2,1H3,(H,31,32,33)/t22-/m1/s1
InChIKeyCSOGBFIFMDQCEN-JOCHJYFZSA-N
MW623.16 g/mol
LogP5.62
Rot. Bonds8

About ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate

ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate (PubChem CID 57463195) has the molecular formula C29H27ClN6O4S2 and a molecular weight of 623.16 g/mol. Its IUPAC name is ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
PubChem CID57463195
Molecular FormulaC29H27ClN6O4S2
Molecular Weight623.16 g/mol
Exact Mass622.12
IUPAC Nameethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1
InChIInChI=1S/C29H27ClN6O4S2/c1-2-40-27(37)20-7-5-19(6-8-20)25-26(36-16-17-41-29(36)34-25)24-13-14-31-28(33-24)32-22-4-3-15-35(18-22)42(38,39)23-11-9-21(30)10-12-23/h5-14,16-17,22H,2-4,15,18H2,1H3,(H,31,32,33)/t22-/m1/s1
InChIKeyCSOGBFIFMDQCEN-JOCHJYFZSA-N
XLogP5.62
TPSA118.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.16
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate with MolForge

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Related Compounds

N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-4-[6-[4-(nitrosomethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 91556409
4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57463152
N-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]methanesulfonamide
CID 57463189
ethyl 4-[5-[2-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate
CID 57463193
N-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 57433727
3-[5-[2-[[(3R)-1-(3-hydroxyphenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 24759700
4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-1-(3-methoxyphenyl)sulfonylpiperidin-3-yl]pyrimidin-2-amine
CID 57463166
4-[5-[2-[[(1R)-3-(4-chlorophenyl)sulfonylcyclohexyl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]-N'-hydroxybenzenecarboximidamide
CID 136649695
N-[1-[(4-chlorophenyl)-methylidene-oxo-λ6-sulfanyl]piperidin-4-yl]-4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-amine
CID 143219806
3-[5-[3-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]phenyl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 59408979
[3-[5-[2-[[(3R)-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenoxy]methyl dihydrogen phosphate
CID 59408971
[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl] dihydrogen phosphate
CID 59408983

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
The IUPAC name of ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate (CID 57463195) is ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate is CCOC(=O)c1ccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc1.
What is the InChIKey of ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
The InChIKey is CSOGBFIFMDQCEN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H27ClN6O4S2/c1-2-40-27(37)20-7-5-19(6-8-20)25-26(36-16-17-41-29(36)34-25)24-13-14-31-28(33-24)32-22-4-3-15-35(18-22)42(38,39)23-11-9-21(30)10-12-23/h5-14,16-17,22H,2-4,15,18H2,1H3,(H,31,32,33)/t22-/m1/s1.
What are the key properties of ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate?
ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate has a molecular weight of 623.16 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]benzoate is sourced from PubChem (CID 57463195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).