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

C22H30ClN3OS — CID 42213198

IUPACN-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide
SMILESCC(C)c1csc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClN3OS/c1-16(2)20-15-28-22(25-20)14-26-10-8-17(9-11-26)6-7-21(27)24-13-18-4-3-5-19(23)12-18/h3-5,12,15-17H,6-11,13-14H2,1-2H3,(H,24,27)
InChIKeyHBOMXSOBYPCCJF-UHFFFAOYSA-N
MW420.02 g/mol
LogP5.23
Rot. Bonds8

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

N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide (PubChem CID 42213198) has the molecular formula C22H30ClN3OS and a molecular weight of 420.02 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide
PubChem CID42213198
Molecular FormulaC22H30ClN3OS
Molecular Weight420.02 g/mol
Exact Mass419.18
IUPAC NameN-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide
SMILESCC(C)c1csc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C22H30ClN3OS/c1-16(2)20-15-28-22(25-20)14-26-10-8-17(9-11-26)6-7-21(27)24-13-18-4-3-5-19(23)12-18/h3-5,12,15-17H,6-11,13-14H2,1-2H3,(H,24,27)
InChIKeyHBOMXSOBYPCCJF-UHFFFAOYSA-N
XLogP5.23
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.02
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide (CID 42213198) is N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide is CC(C)c1csc(CN2CCC(CCC(=O)NCc3cccc(Cl)c3)CC2)n1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
The InChIKey is HBOMXSOBYPCCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3OS/c1-16(2)20-15-28-22(25-20)14-26-10-8-17(9-11-26)6-7-21(27)24-13-18-4-3-5-19(23)12-18/h3-5,12,15-17H,6-11,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide?
N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide has a molecular weight of 420.02 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-3-[1-[(4-propan-2-yl-1,3-thiazol-2-yl)methyl]piperidin-4-yl]propanamide is sourced from PubChem (CID 42213198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).