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

C27H39N3O4S — CID 131954017

IUPACtert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate
SMILESCCC(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H39N3O4S/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/h13,15,19-21H,8-12,14H2,1-7H3,(H,28,31)
InChIKeyYTGCGQPTKQLZMP-UHFFFAOYSA-N
MW501.69 g/mol
LogP5.49
Rot. Bonds6

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

tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate (PubChem CID 131954017) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate
PubChem CID131954017
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC Nametert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate
SMILESCCC(c1scc(C(=O)NCC2C(=O)N=C(C)C=C2C)c1C)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H39N3O4S/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/h13,15,19-21H,8-12,14H2,1-7H3,(H,28,31)
InChIKeyYTGCGQPTKQLZMP-UHFFFAOYSA-N
XLogP5.49
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.69
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate (CID 131954017) is tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate is CCC(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-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate?
The InChIKey is YTGCGQPTKQLZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/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/h13,15,19-21H,8-12,14H2,1-7H3,(H,28,31).
What are the key properties of tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[1-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate has a molecular weight of 501.69 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 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-3H-pyridin-3-yl)methylcarbamoyl]-3-methylthiophen-2-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 131954017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).