(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone

C25H28ClN3OS — CID 134263545

IUPAC(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(N)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C25H28ClN3OS/c1-25(2,3)23-13-16(8-9-28-23)22-12-18(15-31-22)20-7-6-17(11-21(20)26)24(30)29-10-4-5-19(27)14-29/h6-9,11-13,15,19H,4-5,10,14,27H2,1-3H3
InChIKeyHGEHGFHRFXJJFB-UHFFFAOYSA-N
MW454.04 g/mol
LogP5.99
Rot. Bonds3

About (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone

(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone (PubChem CID 134263545) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
PubChem CID134263545
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC Name(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(N)C4)cc3Cl)cs2)ccn1
InChIInChI=1S/C25H28ClN3OS/c1-25(2,3)23-13-16(8-9-28-23)22-12-18(15-31-22)20-7-6-17(11-21(20)26)24(30)29-10-4-5-19(27)14-29/h6-9,11-13,15,19H,4-5,10,14,27H2,1-3H3
InChIKeyHGEHGFHRFXJJFB-UHFFFAOYSA-N
XLogP5.99
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone?
The IUPAC name of (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone (CID 134263545) is (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone?
The canonical SMILES for (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone is CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCCC(N)C4)cc3Cl)cs2)ccn1.
What is the InChIKey of (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone?
The InChIKey is HGEHGFHRFXJJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c1-25(2,3)23-13-16(8-9-28-23)22-12-18(15-31-22)20-7-6-17(11-21(20)26)24(30)29-10-4-5-19(27)14-29/h6-9,11-13,15,19H,4-5,10,14,27H2,1-3H3.
What are the key properties of (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone?
(3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone has a molecular weight of 454.04 g/mol, XLogP of 5.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[4-[5-(2-tert-butyl-4-pyridinyl)thiophen-3-yl]-3-chlorophenyl]methanone is sourced from PubChem (CID 134263545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).