3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide

C25H29N3O2S — CID 45223456

IUPAC3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCCOc1ccc(CN2CCCCC2c2cccnc2)cc1
InChIInChI=1S/C25H29N3O2S/c1-19-11-16-31-24(19)25(29)27-13-15-30-22-9-7-20(8-10-22)18-28-14-3-2-6-23(28)21-5-4-12-26-17-21/h4-5,7-12,16-17,23H,2-3,6,13-15,18H2,1H3,(H,27,29)
InChIKeySXEGUXIMHUOATO-UHFFFAOYSA-N
MW435.59 g/mol
LogP4.99
Rot. Bonds8

About 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide

3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide (PubChem CID 45223456) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide
PubChem CID45223456
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide
SMILESCc1ccsc1C(=O)NCCOc1ccc(CN2CCCCC2c2cccnc2)cc1
InChIInChI=1S/C25H29N3O2S/c1-19-11-16-31-24(19)25(29)27-13-15-30-22-9-7-20(8-10-22)18-28-14-3-2-6-23(28)21-5-4-12-26-17-21/h4-5,7-12,16-17,23H,2-3,6,13-15,18H2,1H3,(H,27,29)
InChIKeySXEGUXIMHUOATO-UHFFFAOYSA-N
XLogP4.99
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide?
The IUPAC name of 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide (CID 45223456) is 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide is Cc1ccsc1C(=O)NCCOc1ccc(CN2CCCCC2c2cccnc2)cc1.
What is the InChIKey of 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide?
The InChIKey is SXEGUXIMHUOATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-19-11-16-31-24(19)25(29)27-13-15-30-22-9-7-20(8-10-22)18-28-14-3-2-6-23(28)21-5-4-12-26-17-21/h4-5,7-12,16-17,23H,2-3,6,13-15,18H2,1H3,(H,27,29).
What are the key properties of 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide?
3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[4-[(2-pyridin-3-ylpiperidin-1-yl)methyl]phenoxy]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 45223456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).