methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate

C23H31N3O4S — CID 141330792

IUPACmethyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate
SMILESCOC(=O)C(C)(CC(C)(C)C)N1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C23H31N3O4S/c1-22(2,3)15-23(4,21(27)30-5)25-12-10-17(11-13-25)20-24-14-19(31-20)16-6-8-18(9-7-16)26(28)29/h6-9,14,17H,10-13,15H2,1-5H3
InChIKeyROAWSTCHQVWRFP-UHFFFAOYSA-N
MW445.59 g/mol
LogP5.27
Rot. Bonds6

About methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate

methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate (PubChem CID 141330792) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate
PubChem CID141330792
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Namemethyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate
SMILESCOC(=O)C(C)(CC(C)(C)C)N1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C23H31N3O4S/c1-22(2,3)15-23(4,21(27)30-5)25-12-10-17(11-13-25)20-24-14-19(31-20)16-6-8-18(9-7-16)26(28)29/h6-9,14,17H,10-13,15H2,1-5H3
InChIKeyROAWSTCHQVWRFP-UHFFFAOYSA-N
XLogP5.27
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate?
The IUPAC name of methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate (CID 141330792) is methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate.
What is the SMILES notation for methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate?
The canonical SMILES for methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate is COC(=O)C(C)(CC(C)(C)C)N1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1.
What is the InChIKey of methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate?
The InChIKey is ROAWSTCHQVWRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-22(2,3)15-23(4,21(27)30-5)25-12-10-17(11-13-25)20-24-14-19(31-20)16-6-8-18(9-7-16)26(28)29/h6-9,14,17H,10-13,15H2,1-5H3.
What are the key properties of methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate?
methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate has a molecular weight of 445.59 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate is sourced from PubChem (CID 141330792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).