N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide

C21H28ClN3OS — CID 42301882

IUPACN-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide
SMILESCC(C)c1csc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)n1
InChIInChI=1S/C21H28ClN3OS/c1-15(2)19-14-27-21(24-19)13-25-11-9-16(10-12-25)7-8-20(26)23-18-6-4-3-5-17(18)22/h3-6,14-16H,7-13H2,1-2H3,(H,23,26)
InChIKeyVGBIFKBQILOEOS-UHFFFAOYSA-N
MW406.00 g/mol
LogP5.55
Rot. Bonds7

About N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide

N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide (PubChem CID 42301882) has the molecular formula C21H28ClN3OS and a molecular weight of 406.00 g/mol. Its IUPAC name is N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide
PubChem CID42301882
Molecular FormulaC21H28ClN3OS
Molecular Weight406.00 g/mol
Exact Mass405.16
IUPAC NameN-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide
SMILESCC(C)c1csc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)n1
InChIInChI=1S/C21H28ClN3OS/c1-15(2)19-14-27-21(24-19)13-25-11-9-16(10-12-25)7-8-20(26)23-18-6-4-3-5-17(18)22/h3-6,14-16H,7-13H2,1-2H3,(H,23,26)
InChIKeyVGBIFKBQILOEOS-UHFFFAOYSA-N
XLogP5.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.00
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide (CID 42301882) is N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide is CC(C)c1csc(CN2CCC(CCC(=O)Nc3ccccc3Cl)CC2)n1.
What is the InChIKey of N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
The InChIKey is VGBIFKBQILOEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3OS/c1-15(2)19-14-27-21(24-19)13-25-11-9-16(10-12-25)7-8-20(26)23-18-6-4-3-5-17(18)22/h3-6,14-16H,7-13H2,1-2H3,(H,23,26).
What are the key properties of N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide has a molecular weight of 406.00 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 42301882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).