tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C31H40N6O5S — CID 164752613

About tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164752613) has the molecular formula C31H40N6O5S and a molecular weight of 608.77 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• PubChem CID: 164752613
• Molecular Formula: C31H40N6O5S
• Molecular Weight: 608.77 g/mol
• Exact Mass: 608.28
• IUPAC Name: tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
• SMILES: Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(-c3ccnn3C3CCCCO3)s2)cnc1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H40N6O5S/c1-19-9-10-22(24-11-12-25(43-24)23-13-14-33-37(23)26-8-6-7-15-41-26)36(18-19)29(39)28(38)34-21-16-20(2)27(32-17-21)35-30(40)42-31(3,4)5/h11-14,16-17,19,22,26H,6-10,15,18H2,1-5H3,(H,34,38)(H,32,35,40)
• InChIKey: MDHSMRYBIOTPMB-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.77
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164752613) is tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2CC(C)CCC2c2ccc(-c3ccnn3C3CCCCO3)s2)cnc1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

The InChIKey is MDHSMRYBIOTPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O5S/c1-19-9-10-22(24-11-12-25(43-24)23-13-14-33-37(23)26-8-6-7-15-41-26)36(18-19)29(39)28(38)34-21-16-20(2)27(32-17-21)35-30(40)42-31(3,4)5/h11-14,16-17,19,22,26H,6-10,15,18H2,1-5H3,(H,34,38)(H,32,35,40).

What are the key properties of tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?

tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 608.77 g/mol, XLogP of 6.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-methyl-5-[[2-[5-methyl-2-[5-[2-(oxan-2-yl)pyrazol-3-yl]thiophen-2-yl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164752613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).