tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate

C29H35N7O4S2 — CID 163618936

About tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 163618936) has the molecular formula C29H35N7O4S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
• PubChem CID: 163618936
• Molecular Formula: C29H35N7O4S2
• Molecular Weight: 609.78 g/mol
• Exact Mass: 609.22
• IUPAC Name: tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(NC3N=CC(/C=C/c4ccc5nc(N)sc5c4)=CN3)cc2)CC1
• InChI: InChI=1S/C29H35N7O4S2/c1-29(2,3)40-28(37)36-14-12-22(13-15-36)35-42(38,39)23-9-7-21(8-10-23)33-27-31-17-20(18-32-27)5-4-19-6-11-24-25(16-19)41-26(30)34-24/h4-11,16-18,22,27,31,33,35H,12-15H2,1-3H3,(H2,30,34)/b5-4+
• InChIKey: OXGLZBCZOFSUHC-SNAWJCMRSA-N
• XLogP: 4.52
• TPSA: 151.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.78
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 163618936) is tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccc(NC3N=CC(/C=C/c4ccc5nc(N)sc5c4)=CN3)cc2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?

The InChIKey is OXGLZBCZOFSUHC-SNAWJCMRSA-N. The full InChI is InChI=1S/C29H35N7O4S2/c1-29(2,3)40-28(37)36-14-12-22(13-15-36)35-42(38,39)23-9-7-21(8-10-23)33-27-31-17-20(18-32-27)5-4-19-6-11-24-25(16-19)41-26(30)34-24/h4-11,16-18,22,27,31,33,35H,12-15H2,1-3H3,(H2,30,34)/b5-4+.

What are the key properties of tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?

tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 609.78 g/mol, XLogP of 4.52, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[[5-[(E)-2-(2-amino-1,3-benzothiazol-6-yl)ethenyl]-1,2-dihydropyrimidin-2-yl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 163618936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).