tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C31H39N5O5S — CID 164751396

About tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164751396) has the molecular formula C31H39N5O5S and a molecular weight of 593.75 g/mol. Its IUPAC name is tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 164751396
• Molecular Formula: C31H39N5O5S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.27
• IUPAC Name: tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: COCCc1nc2cc([C@@H]3CC[C@@H](C)CN3C(=O)C(=O)Nc3cnc(NC(=O)OC(C)(C)C)c(C4CC4)c3)ccc2s1
• InChI: InChI=1S/C31H39N5O5S/c1-18-6-10-24(20-9-11-25-23(14-20)34-26(42-25)12-13-40-5)36(17-18)29(38)28(37)33-21-15-22(19-7-8-19)27(32-16-21)35-30(39)41-31(2,3)4/h9,11,14-16,18-19,24H,6-8,10,12-13,17H2,1-5H3,(H,33,37)(H,32,35,39)/t18-,24+/m1/s1
• InChIKey: LOBLSIISFXIZMK-KOSHJBKYSA-N
• XLogP: 6.04
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164751396) is tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is COCCc1nc2cc([C@@H]3CC[C@@H](C)CN3C(=O)C(=O)Nc3cnc(NC(=O)OC(C)(C)C)c(C4CC4)c3)ccc2s1.

What is the InChIKey of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is LOBLSIISFXIZMK-KOSHJBKYSA-N. The full InChI is InChI=1S/C31H39N5O5S/c1-18-6-10-24(20-9-11-25-23(14-20)34-26(42-25)12-13-40-5)36(17-18)29(38)28(37)33-21-15-22(19-7-8-19)27(32-16-21)35-30(39)41-31(2,3)4/h9,11,14-16,18-19,24H,6-8,10,12-13,17H2,1-5H3,(H,33,37)(H,32,35,39)/t18-,24+/m1/s1.

What are the key properties of tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 593.75 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-cyclopropyl-5-[[2-[(2S,5R)-2-[2-(2-methoxyethyl)-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164751396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).