tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate

C27H37N3O4S — CID 123608787

About tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate

tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate (PubChem CID 123608787) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate
• PubChem CID: 123608787
• Molecular Formula: C27H37N3O4S
• Molecular Weight: 499.68 g/mol
• Exact Mass: 499.25
• IUPAC Name: tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate
• SMILES: CC=C(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C27H37N3O4S/c1-8-20(19-9-11-30(12-10-19)26(33)34-27(5,6)7)23-18(4)22(15-35-23)24(31)28-14-21-16(2)13-17(3)29-25(21)32/h8,13,15,19H,9-12,14H2,1-7H3,(H,28,31)(H,29,32)
• InChIKey: YIUBJPYMDXFZRO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.68
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate (CID 123608787) is tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate is CC=C(c1scc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate?

The InChIKey is YIUBJPYMDXFZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-8-20(19-9-11-30(12-10-19)26(33)34-27(5,6)7)23-18(4)22(15-35-23)24(31)28-14-21-16(2)13-17(3)29-25(21)32/h8,13,15,19H,9-12,14H2,1-7H3,(H,28,31)(H,29,32).

What are the key properties of tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate?

tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 499.68 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 123608787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).