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

C25H28ClN3OS — CID 23083221

IUPACN-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)C1(c2nc(C)cs2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28ClN3OS/c1-3-23(30)29(22-11-9-21(26)10-12-22)25(24-27-19(2)18-31-24)13-15-28(16-14-25)17-20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3
InChIKeyIXSQHQWMTGDPSH-UHFFFAOYSA-N
MW454.04 g/mol
LogP6.04
Rot. Bonds6

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

N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide (PubChem CID 23083221) has the molecular formula C25H28ClN3OS and a molecular weight of 454.04 g/mol. Its IUPAC name is N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide.

Molecular Properties

Compound NameN-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide
PubChem CID23083221
Molecular FormulaC25H28ClN3OS
Molecular Weight454.04 g/mol
Exact Mass453.16
IUPAC NameN-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide
SMILESCCC(=O)N(c1ccc(Cl)cc1)C1(c2nc(C)cs2)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H28ClN3OS/c1-3-23(30)29(22-11-9-21(26)10-12-22)25(24-27-19(2)18-31-24)13-15-28(16-14-25)17-20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3
InChIKeyIXSQHQWMTGDPSH-UHFFFAOYSA-N
XLogP6.04
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.04
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide?
The IUPAC name of N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide (CID 23083221) is N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide.
What is the SMILES notation for N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide?
The canonical SMILES for N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide is CCC(=O)N(c1ccc(Cl)cc1)C1(c2nc(C)cs2)CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide?
The InChIKey is IXSQHQWMTGDPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3OS/c1-3-23(30)29(22-11-9-21(26)10-12-22)25(24-27-19(2)18-31-24)13-15-28(16-14-25)17-20-7-5-4-6-8-20/h4-12,18H,3,13-17H2,1-2H3.
What are the key properties of N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide?
N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide has a molecular weight of 454.04 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzyl-4-(4-methyl-1,3-thiazol-2-yl)piperidin-4-yl]-N-(4-chlorophenyl)propanamide is sourced from PubChem (CID 23083221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).