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

C26H38N4O4S — CID 131953992

IUPACtert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H38N4O4S/c1-8-30(19-9-11-29(12-10-19)25(33)34-26(5,6)7)24-18(4)21(15-35-24)22(31)27-14-20-16(2)13-17(3)28-23(20)32/h13,15,19-20H,8-12,14H2,1-7H3,(H,27,31)
InChIKeyQHVGYSJTTOLWOO-UHFFFAOYSA-N
MW502.68 g/mol
LogP4.58
Rot. Bonds6

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

tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate (PubChem CID 131953992) has the molecular formula C26H38N4O4S and a molecular weight of 502.68 g/mol. Its IUPAC name is tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate
PubChem CID131953992
Molecular FormulaC26H38N4O4S
Molecular Weight502.68 g/mol
Exact Mass502.26
IUPAC Nametert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate
SMILESCCN(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H38N4O4S/c1-8-30(19-9-11-29(12-10-19)25(33)34-26(5,6)7)24-18(4)21(15-35-24)22(31)27-14-20-16(2)13-17(3)28-23(20)32/h13,15,19-20H,8-12,14H2,1-7H3,(H,27,31)
InChIKeyQHVGYSJTTOLWOO-UHFFFAOYSA-N
XLogP4.58
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.68
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate (CID 131953992) is tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate is CCN(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate?
The InChIKey is QHVGYSJTTOLWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O4S/c1-8-30(19-9-11-29(12-10-19)25(33)34-26(5,6)7)24-18(4)21(15-35-24)22(31)27-14-20-16(2)13-17(3)28-23(20)32/h13,15,19-20H,8-12,14H2,1-7H3,(H,27,31).
What are the key properties of tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate has a molecular weight of 502.68 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]-ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 131953992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).