tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

C26H38N6O4S — CID 153401139

About tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 153401139) has the molecular formula C26H38N6O4S and a molecular weight of 530.70 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
• PubChem CID: 153401139
• Molecular Formula: C26H38N6O4S
• Molecular Weight: 530.70 g/mol
• Exact Mass: 530.27
• IUPAC Name: tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate
• SMILES: CC1CN(c2ccc(-c3nc(NC(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)cs3)cc2N)CC(C)O1
• InChI: InChI=1S/C26H38N6O4S/c1-16-12-32(13-17(2)35-16)21-9-8-18(11-20(21)27)23-29-22(15-37-23)30-24(33)28-19-7-6-10-31(14-19)25(34)36-26(3,4)5/h8-9,11,15-17,19H,6-7,10,12-14,27H2,1-5H3,(H2,28,30,33)/t16?,17?,19-/m0/s1
• InChIKey: VXHLVCZGGSYGQA-TVPLGVNVSA-N
• XLogP: 4.53
• TPSA: 122.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate (CID 153401139) is tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is CC1CN(c2ccc(-c3nc(NC(=O)N[C@H]4CCCN(C(=O)OC(C)(C)C)C4)cs3)cc2N)CC(C)O1.

What is the InChIKey of tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?

The InChIKey is VXHLVCZGGSYGQA-TVPLGVNVSA-N. The full InChI is InChI=1S/C26H38N6O4S/c1-16-12-32(13-17(2)35-16)21-9-8-18(11-20(21)27)23-29-22(15-37-23)30-24(33)28-19-7-6-10-31(14-19)25(34)36-26(3,4)5/h8-9,11,15-17,19H,6-7,10,12-14,27H2,1-5H3,(H2,28,30,33)/t16?,17?,19-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate?

tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 530.70 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[[2-[3-amino-4-(2,6-dimethylmorpholin-4-yl)phenyl]-1,3-thiazol-4-yl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 153401139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).