(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate

C29H27N3O4S — CID 4834848

IUPAC(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27N3O4S/c33-29(36-19-24-20-37-28(30-24)23-9-5-2-6-10-23)26-18-25(32(34)35)11-12-27(26)31-15-13-22(14-16-31)17-21-7-3-1-4-8-21/h1-12,18,20,22H,13-17,19H2
InChIKeyMNOYMYGWNGTMNC-UHFFFAOYSA-N
MW513.62 g/mol
LogP6.53
Rot. Bonds8

About (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate

(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 4834848) has the molecular formula C29H27N3O4S and a molecular weight of 513.62 g/mol. Its IUPAC name is (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID4834848
Molecular FormulaC29H27N3O4S
Molecular Weight513.62 g/mol
Exact Mass513.17
IUPAC Name(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate
SMILESO=C(OCc1csc(-c2ccccc2)n1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C29H27N3O4S/c33-29(36-19-24-20-37-28(30-24)23-9-5-2-6-10-23)26-18-25(32(34)35)11-12-27(26)31-15-13-22(14-16-31)17-21-7-3-1-4-8-21/h1-12,18,20,22H,13-17,19H2
InChIKeyMNOYMYGWNGTMNC-UHFFFAOYSA-N
XLogP6.53
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate (CID 4834848) is (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate is O=C(OCc1csc(-c2ccccc2)n1)c1cc([N+](=O)[O-])ccc1N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is MNOYMYGWNGTMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O4S/c33-29(36-19-24-20-37-28(30-24)23-9-5-2-6-10-23)26-18-25(32(34)35)11-12-27(26)31-15-13-22(14-16-31)17-21-7-3-1-4-8-21/h1-12,18,20,22H,13-17,19H2.
What are the key properties of (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate?
(2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 513.62 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-1,3-thiazol-4-yl)methyl 2-(4-benzylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 4834848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).