[2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid

C29H27ClN8O5S2 — CID 68796664

IUPAC[2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C29H27ClN8O5S2/c30-19-6-8-22(9-7-19)45(42,43)37-12-2-5-21(17-37)34-27-31-11-10-23(35-27)26-25(36-28-38(26)13-14-44-28)18-3-1-4-20(15-18)33-24(39)16-32-29(40)41/h1,3-4,6-11,13-15,21,32H,2,5,12,16-17H2,(H,33,39)(H,40,41)(H,31,34,35)/t21-/m1/s1
InChIKeyZKHWTHQRTFFHCO-OAQYLSRUSA-N
MW667.17 g/mol
LogP4.64
Rot. Bonds9

About [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid

[2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid (PubChem CID 68796664) has the molecular formula C29H27ClN8O5S2 and a molecular weight of 667.17 g/mol. Its IUPAC name is [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid.

Molecular Properties

Compound Name[2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid
PubChem CID68796664
Molecular FormulaC29H27ClN8O5S2
Molecular Weight667.17 g/mol
Exact Mass666.12
IUPAC Name[2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid
SMILESO=C(O)NCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C29H27ClN8O5S2/c30-19-6-8-22(9-7-19)45(42,43)37-12-2-5-21(17-37)34-27-31-11-10-23(35-27)26-25(36-28-38(26)13-14-44-28)18-3-1-4-20(15-18)33-24(39)16-32-29(40)41/h1,3-4,6-11,13-15,21,32H,2,5,12,16-17H2,(H,33,39)(H,40,41)(H,31,34,35)/t21-/m1/s1
InChIKeyZKHWTHQRTFFHCO-OAQYLSRUSA-N
XLogP4.64
TPSA170.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.17
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid?
The IUPAC name of [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid (CID 68796664) is [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid.
What is the SMILES notation for [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid?
The canonical SMILES for [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid is O=C(O)NCC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid?
The InChIKey is ZKHWTHQRTFFHCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H27ClN8O5S2/c30-19-6-8-22(9-7-19)45(42,43)37-12-2-5-21(17-37)34-27-31-11-10-23(35-27)26-25(36-28-38(26)13-14-44-28)18-3-1-4-20(15-18)33-24(39)16-32-29(40)41/h1,3-4,6-11,13-15,21,32H,2,5,12,16-17H2,(H,33,39)(H,40,41)(H,31,34,35)/t21-/m1/s1.
What are the key properties of [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid?
[2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid has a molecular weight of 667.17 g/mol, XLogP of 4.64, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[5-[2-[[(3R)-1-(4-chlorophenyl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]anilino]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 68796664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).