N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide

C21H26ClN3O2S — CID 53322388

IUPACN-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2ccccc2CNC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H26ClN3O2S/c1-14(2)25-11-9-15(10-12-25)20(26)24-17-6-4-3-5-16(17)13-23-21(27)18-7-8-19(22)28-18/h3-8,14-15H,9-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQHJIFSSCZQQNKE-UHFFFAOYSA-N
MW419.98 g/mol
LogP4.39
Rot. Bonds6

About N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide

N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide (PubChem CID 53322388) has the molecular formula C21H26ClN3O2S and a molecular weight of 419.98 g/mol. Its IUPAC name is N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide
PubChem CID53322388
Molecular FormulaC21H26ClN3O2S
Molecular Weight419.98 g/mol
Exact Mass419.14
IUPAC NameN-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide
SMILESCC(C)N1CCC(C(=O)Nc2ccccc2CNC(=O)c2ccc(Cl)s2)CC1
InChIInChI=1S/C21H26ClN3O2S/c1-14(2)25-11-9-15(10-12-25)20(26)24-17-6-4-3-5-16(17)13-23-21(27)18-7-8-19(22)28-18/h3-8,14-15H,9-13H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyQHJIFSSCZQQNKE-UHFFFAOYSA-N
XLogP4.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.98
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide (CID 53322388) is N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide is CC(C)N1CCC(C(=O)Nc2ccccc2CNC(=O)c2ccc(Cl)s2)CC1.
What is the InChIKey of N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is QHJIFSSCZQQNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S/c1-14(2)25-11-9-15(10-12-25)20(26)24-17-6-4-3-5-16(17)13-23-21(27)18-7-8-19(22)28-18/h3-8,14-15H,9-13H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide?
N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 419.98 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-1-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 53322388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).