tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

C33H37ClN6O4S — CID 156558507

About tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156558507) has the molecular formula C33H37ClN6O4S and a molecular weight of 649.22 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• PubChem CID: 156558507
• Molecular Formula: C33H37ClN6O4S
• Molecular Weight: 649.22 g/mol
• Exact Mass: 648.23
• IUPAC Name: tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
• SMILES: Cc1ccc(C(=O)N(C)Cc2ccccc2Cl)cc1Oc1ncsc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1
• InChI: InChI=1S/C33H37ClN6O4S/c1-21-12-13-22(30(41)39(5)18-23-9-6-7-11-25(23)34)17-27(21)43-29-28(45-20-36-29)26-14-15-35-31(38-26)37-24-10-8-16-40(19-24)32(42)44-33(2,3)4/h6-7,9,11-15,17,20,24H,8,10,16,18-19H2,1-5H3,(H,35,37,38)/t24-/m0/s1
• InChIKey: RXSFJIFYJUJALO-DEOSSOPVSA-N
• XLogP: 7.44
• TPSA: 109.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.22
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 156558507) is tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is Cc1ccc(C(=O)N(C)Cc2ccccc2Cl)cc1Oc1ncsc1-c1ccnc(N[C@H]2CCCN(C(=O)OC(C)(C)C)C2)n1.

What is the InChIKey of tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

The InChIKey is RXSFJIFYJUJALO-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H37ClN6O4S/c1-21-12-13-22(30(41)39(5)18-23-9-6-7-11-25(23)34)17-27(21)43-29-28(45-20-36-29)26-14-15-35-31(38-26)37-24-10-8-16-40(19-24)32(42)44-33(2,3)4/h6-7,9,11-15,17,20,24H,8,10,16,18-19H2,1-5H3,(H,35,37,38)/t24-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 649.22 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[4-[4-[5-[(2-chlorophenyl)methyl-methylcarbamoyl]-2-methylphenoxy]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156558507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).