methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

C25H33ClN6O4S2 — CID 67996916

About methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate

methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (PubChem CID 67996916) has the molecular formula C25H33ClN6O4S2 and a molecular weight of 581.16 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• PubChem CID: 67996916
• Molecular Formula: C25H33ClN6O4S2
• Molecular Weight: 581.16 g/mol
• Exact Mass: 580.17
• IUPAC Name: methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate
• SMILES: CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl
• InChI: InChI=1S/C25H33ClN6O4S2/c1-7-13-38(34,35)32-17-10-8-9-16(19(17)26)20-21(37-22(31-20)25(3,4)5)18-11-12-27-23(30-18)28-14-15(2)29-24(33)36-6/h8-12,15,32H,7,13-14H2,1-6H3,(H,29,33)(H,27,28,30)/t15-/m0/s1
• InChIKey: BDMDXSBYCYWECI-HNNXBMFYSA-N
• XLogP: 5.53
• TPSA: 135.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.16
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate (CID 67996916) is methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is CCCS(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1Cl.

What is the InChIKey of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

The InChIKey is BDMDXSBYCYWECI-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H33ClN6O4S2/c1-7-13-38(34,35)32-17-10-8-9-16(19(17)26)20-21(37-22(31-20)25(3,4)5)18-11-12-27-23(30-18)28-14-15(2)29-24(33)36-6/h8-12,15,32H,7,13-14H2,1-6H3,(H,29,33)(H,27,28,30)/t15-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate?

methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate has a molecular weight of 581.16 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[[4-[2-tert-butyl-4-[2-chloro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 67996916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).