tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate

C29H35N5O5S — CID 164750998

About tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate

tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate (PubChem CID 164750998) has the molecular formula C29H35N5O5S and a molecular weight of 565.70 g/mol. Its IUPAC name is tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate
• PubChem CID: 164750998
• Molecular Formula: C29H35N5O5S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.24
• IUPAC Name: tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate
• SMILES: COC1C[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)C[C@@H]1C
• InChI: InChI=1S/C29H35N5O5S/c1-16-14-34(22(12-23(16)38-5)18-8-9-24-21(10-18)31-15-40-24)27(36)26(35)32-19-11-20(17-6-7-17)25(30-13-19)33-28(37)39-29(2,3)4/h8-11,13,15-17,22-23H,6-7,12,14H2,1-5H3,(H,32,35)(H,30,33,37)/t16-,22-,23?/m0/s1
• InChIKey: OYWFLLMQPUSIBH-JTIPNLPNSA-N
• XLogP: 5.48
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	5.48
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-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate (CID 164750998) is tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate is COC1C[C@@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(NC(=O)OC(C)(C)C)c(C3CC3)c2)C[C@@H]1C.

What is the InChIKey of tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

The InChIKey is OYWFLLMQPUSIBH-JTIPNLPNSA-N. The full InChI is InChI=1S/C29H35N5O5S/c1-16-14-34(22(12-23(16)38-5)18-8-9-24-21(10-18)31-15-40-24)27(36)26(35)32-19-11-20(17-6-7-17)25(30-13-19)33-28(37)39-29(2,3)4/h8-11,13,15-17,22-23H,6-7,12,14H2,1-5H3,(H,32,35)(H,30,33,37)/t16-,22-,23?/m0/s1.

What are the key properties of tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate?

tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate has a molecular weight of 565.70 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[[2-[(2S,5S)-2-(1,3-benzothiazol-5-yl)-4-methoxy-5-methylpiperidin-1-yl]-2-oxoacetyl]amino]-3-cyclopropyl-2-pyridinyl]carbamate is sourced from PubChem (CID 164750998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).