tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate

C20H33N3O4S — CID 169436976

About tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate

tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate (PubChem CID 169436976) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
• PubChem CID: 169436976
• Molecular Formula: C20H33N3O4S
• Molecular Weight: 411.57 g/mol
• Exact Mass: 411.22
• IUPAC Name: tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
• SMILES: CCCN(C(=O)OC(C)(C)C)[C@H]1CCc2nc(NC(=O)OC(C)(C)C)sc2C1
• InChI: InChI=1S/C20H33N3O4S/c1-8-11-23(18(25)27-20(5,6)7)13-9-10-14-15(12-13)28-16(21-14)22-17(24)26-19(2,3)4/h13H,8-12H2,1-7H3,(H,21,22,24)/t13-/m0/s1
• InChIKey: IMUSUOJBGHSSMN-ZDUSSCGKSA-N
• XLogP: 4.99
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.57
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate (CID 169436976) is tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate is CCCN(C(=O)OC(C)(C)C)[C@H]1CCc2nc(NC(=O)OC(C)(C)C)sc2C1.

What is the InChIKey of tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?

The InChIKey is IMUSUOJBGHSSMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-8-11-23(18(25)27-20(5,6)7)13-9-10-14-15(12-13)28-16(21-14)22-17(24)26-19(2,3)4/h13H,8-12H2,1-7H3,(H,21,22,24)/t13-/m0/s1.

What are the key properties of tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?

tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate has a molecular weight of 411.57 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate is sourced from PubChem (CID 169436976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).