2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide

C29H33N5O2S — CID 174237726

IUPAC2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
SMILESCc1cn(Cc2ccc(-c3cccc(C(C)NC(=O)c4cc(OC5CCNCC5)ccc4C)c3)s2)nn1
InChIInChI=1S/C29H33N5O2S/c1-19-7-8-25(36-24-11-13-30-14-12-24)16-27(19)29(35)31-21(3)22-5-4-6-23(15-22)28-10-9-26(37-28)18-34-17-20(2)32-33-34/h4-10,15-17,21,24,30H,11-14,18H2,1-3H3,(H,31,35)
InChIKeyYFEFLPWKIQWLAM-UHFFFAOYSA-N
MW515.68 g/mol
LogP5.29
Rot. Bonds8

About 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide

2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide (PubChem CID 174237726) has the molecular formula C29H33N5O2S and a molecular weight of 515.68 g/mol. Its IUPAC name is 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide.

Molecular Properties

Compound Name2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
PubChem CID174237726
Molecular FormulaC29H33N5O2S
Molecular Weight515.68 g/mol
Exact Mass515.24
IUPAC Name2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide
SMILESCc1cn(Cc2ccc(-c3cccc(C(C)NC(=O)c4cc(OC5CCNCC5)ccc4C)c3)s2)nn1
InChIInChI=1S/C29H33N5O2S/c1-19-7-8-25(36-24-11-13-30-14-12-24)16-27(19)29(35)31-21(3)22-5-4-6-23(15-22)28-10-9-26(37-28)18-34-17-20(2)32-33-34/h4-10,15-17,21,24,30H,11-14,18H2,1-3H3,(H,31,35)
InChIKeyYFEFLPWKIQWLAM-UHFFFAOYSA-N
XLogP5.29
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
The IUPAC name of 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide (CID 174237726) is 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide.
What is the SMILES notation for 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
The canonical SMILES for 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide is Cc1cn(Cc2ccc(-c3cccc(C(C)NC(=O)c4cc(OC5CCNCC5)ccc4C)c3)s2)nn1.
What is the InChIKey of 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
The InChIKey is YFEFLPWKIQWLAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2S/c1-19-7-8-25(36-24-11-13-30-14-12-24)16-27(19)29(35)31-21(3)22-5-4-6-23(15-22)28-10-9-26(37-28)18-34-17-20(2)32-33-34/h4-10,15-17,21,24,30H,11-14,18H2,1-3H3,(H,31,35).
What are the key properties of 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide?
2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide has a molecular weight of 515.68 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[3-[5-[(4-methyltriazol-1-yl)methyl]thiophen-2-yl]phenyl]ethyl]-5-piperidin-4-yloxybenzamide is sourced from PubChem (CID 174237726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).