2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide

C27H35N5OS — CID 68972841

IUPAC2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide
SMILESCc1cccc(C)c1C(=O)NCCC(C)N1CCC(NC(c2cncnc2)c2ccsc2)CC1
InChIInChI=1S/C27H35N5OS/c1-19-5-4-6-20(2)25(19)27(33)30-11-7-21(3)32-12-8-24(9-13-32)31-26(22-10-14-34-17-22)23-15-28-18-29-16-23/h4-6,10,14-18,21,24,26,31H,7-9,11-13H2,1-3H3,(H,30,33)
InChIKeyWWTATRIFHDTRBQ-UHFFFAOYSA-N
MW477.68 g/mol
LogP4.51
Rot. Bonds9

About 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide

2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide (PubChem CID 68972841) has the molecular formula C27H35N5OS and a molecular weight of 477.68 g/mol. Its IUPAC name is 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide
PubChem CID68972841
Molecular FormulaC27H35N5OS
Molecular Weight477.68 g/mol
Exact Mass477.26
IUPAC Name2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide
SMILESCc1cccc(C)c1C(=O)NCCC(C)N1CCC(NC(c2cncnc2)c2ccsc2)CC1
InChIInChI=1S/C27H35N5OS/c1-19-5-4-6-20(2)25(19)27(33)30-11-7-21(3)32-12-8-24(9-13-32)31-26(22-10-14-34-17-22)23-15-28-18-29-16-23/h4-6,10,14-18,21,24,26,31H,7-9,11-13H2,1-3H3,(H,30,33)
InChIKeyWWTATRIFHDTRBQ-UHFFFAOYSA-N
XLogP4.51
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.68
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide (CID 68972841) is 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide is Cc1cccc(C)c1C(=O)NCCC(C)N1CCC(NC(c2cncnc2)c2ccsc2)CC1.
What is the InChIKey of 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
The InChIKey is WWTATRIFHDTRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5OS/c1-19-5-4-6-20(2)25(19)27(33)30-11-7-21(3)32-12-8-24(9-13-32)31-26(22-10-14-34-17-22)23-15-28-18-29-16-23/h4-6,10,14-18,21,24,26,31H,7-9,11-13H2,1-3H3,(H,30,33).
What are the key properties of 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide has a molecular weight of 477.68 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-N-[3-[4-[[pyrimidin-5-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 68972841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).