tert-butyl-[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

C33H35ClN8O5S2 — CID 69062004

IUPACtert-butyl-[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
SMILESCC(C)(C)N(CC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1)C(=O)O
InChIInChI=1S/C33H35ClN8O5S2/c1-33(2,3)42(32(44)45)20-27(43)36-23-7-4-6-21(18-23)28-29(41-16-17-48-31(41)39-28)26-13-14-35-30(38-26)37-24-8-5-15-40(19-24)49(46,47)25-11-9-22(34)10-12-25/h4,6-7,9-14,16-18,24H,5,8,15,19-20H2,1-3H3,(H,36,43)(H,44,45)(H,35,37,38)/t24-/m1/s1
InChIKeyLMVUUXWBWWQMPB-XMMPIXPASA-N
MW723.28 g/mol
LogP6.16
Rot. Bonds9

About tert-butyl-[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

tert-butyl-[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 69062004) has the molecular formula C33H35ClN8O5S2 and a molecular weight of 723.28 g/mol. Its IUPAC name is tert-butyl-[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 Nametert-butyl-[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 CID69062004
Molecular FormulaC33H35ClN8O5S2
Molecular Weight723.28 g/mol
Exact Mass722.19
IUPAC Nametert-butyl-[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
SMILESCC(C)(C)N(CC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1)C(=O)O
InChIInChI=1S/C33H35ClN8O5S2/c1-33(2,3)42(32(44)45)20-27(43)36-23-7-4-6-21(18-23)28-29(41-16-17-48-31(41)39-28)26-13-14-35-30(38-26)37-24-8-5-15-40(19-24)49(46,47)25-11-9-22(34)10-12-25/h4,6-7,9-14,16-18,24H,5,8,15,19-20H2,1-3H3,(H,36,43)(H,44,45)(H,35,37,38)/t24-/m1/s1
InChIKeyLMVUUXWBWWQMPB-XMMPIXPASA-N
XLogP6.16
TPSA162.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.28
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl-[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 tert-butyl-[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 tert-butyl-[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 69062004) is tert-butyl-[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 tert-butyl-[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 tert-butyl-[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 CC(C)(C)N(CC(=O)Nc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)c1)C(=O)O.
What is the InChIKey of tert-butyl-[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 LMVUUXWBWWQMPB-XMMPIXPASA-N. The full InChI is InChI=1S/C33H35ClN8O5S2/c1-33(2,3)42(32(44)45)20-27(43)36-23-7-4-6-21(18-23)28-29(41-16-17-48-31(41)39-28)26-13-14-35-30(38-26)37-24-8-5-15-40(19-24)49(46,47)25-11-9-22(34)10-12-25/h4,6-7,9-14,16-18,24H,5,8,15,19-20H2,1-3H3,(H,36,43)(H,44,45)(H,35,37,38)/t24-/m1/s1.
What are the key properties of tert-butyl-[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?
tert-butyl-[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 723.28 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[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 69062004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).