2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide

C27H33ClN4OS — CID 68970490

IUPAC2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide
SMILESCc1cccc(Cl)c1C(=O)NCCC(C)N1CCC(NC(c2cccnc2)c2ccsc2)CC1
InChIInChI=1S/C27H33ClN4OS/c1-19-5-3-7-24(28)25(19)27(33)30-13-8-20(2)32-14-9-23(10-15-32)31-26(22-11-16-34-18-22)21-6-4-12-29-17-21/h3-7,11-12,16-18,20,23,26,31H,8-10,13-15H2,1-2H3,(H,30,33)
InChIKeyPCVKCJMXDQZEMX-UHFFFAOYSA-N
MW497.11 g/mol
LogP5.46
Rot. Bonds9

About 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide

2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide (PubChem CID 68970490) has the molecular formula C27H33ClN4OS and a molecular weight of 497.11 g/mol. Its IUPAC name is 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide.

Molecular Properties

Compound Name2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide
PubChem CID68970490
Molecular FormulaC27H33ClN4OS
Molecular Weight497.11 g/mol
Exact Mass496.21
IUPAC Name2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide
SMILESCc1cccc(Cl)c1C(=O)NCCC(C)N1CCC(NC(c2cccnc2)c2ccsc2)CC1
InChIInChI=1S/C27H33ClN4OS/c1-19-5-3-7-24(28)25(19)27(33)30-13-8-20(2)32-14-9-23(10-15-32)31-26(22-11-16-34-18-22)21-6-4-12-29-17-21/h3-7,11-12,16-18,20,23,26,31H,8-10,13-15H2,1-2H3,(H,30,33)
InChIKeyPCVKCJMXDQZEMX-UHFFFAOYSA-N
XLogP5.46
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.11
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
The IUPAC name of 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide (CID 68970490) is 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide.
What is the SMILES notation for 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
The canonical SMILES for 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide is Cc1cccc(Cl)c1C(=O)NCCC(C)N1CCC(NC(c2cccnc2)c2ccsc2)CC1.
What is the InChIKey of 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
The InChIKey is PCVKCJMXDQZEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4OS/c1-19-5-3-7-24(28)25(19)27(33)30-13-8-20(2)32-14-9-23(10-15-32)31-26(22-11-16-34-18-22)21-6-4-12-29-17-21/h3-7,11-12,16-18,20,23,26,31H,8-10,13-15H2,1-2H3,(H,30,33).
What are the key properties of 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide?
2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide has a molecular weight of 497.11 g/mol, XLogP of 5.46, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-N-[3-[4-[[pyridin-3-yl(thiophen-3-yl)methyl]amino]piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 68970490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).