N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide

C26H35N3O3S — CID 42485486

IUPACN-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1cccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C26H35N3O3S/c30-26(11-4-8-21-6-2-1-3-7-21)28-24-9-5-10-25(18-24)29-15-12-23(13-16-29)27-19-22-14-17-33(31,32)20-22/h1-3,5-7,9-10,18,22-23,27H,4,8,11-17,19-20H2,(H,28,30)/t22-/m0/s1
InChIKeyIJHKUXNWRNTETH-QFIPXVFZSA-N
MW469.65 g/mol
LogP3.64
Rot. Bonds9

About N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide

N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide (PubChem CID 42485486) has the molecular formula C26H35N3O3S and a molecular weight of 469.65 g/mol. Its IUPAC name is N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide
PubChem CID42485486
Molecular FormulaC26H35N3O3S
Molecular Weight469.65 g/mol
Exact Mass469.24
IUPAC NameN-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1cccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)c1
InChIInChI=1S/C26H35N3O3S/c30-26(11-4-8-21-6-2-1-3-7-21)28-24-9-5-10-25(18-24)29-15-12-23(13-16-29)27-19-22-14-17-33(31,32)20-22/h1-3,5-7,9-10,18,22-23,27H,4,8,11-17,19-20H2,(H,28,30)/t22-/m0/s1
InChIKeyIJHKUXNWRNTETH-QFIPXVFZSA-N
XLogP3.64
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.65
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide with MolForge

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Related Compounds

N-[3-[4-[(1-ethylpyrazol-4-yl)methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide
CID 42441139
N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 42166182
3-(cyclopropylamino)-N-(3-pyrrolidin-1-ylphenyl)propanamide
CID 60926982
3-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 4125020
N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021405
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-4-phenylpiperazine-1-carboxamide
CID 94021406
N-[4-[4-(1,4-dioxan-2-ylmethylamino)piperidin-1-yl]phenyl]-3-phenylpropanamide
CID 45177864
N-[3-(1,1-dioxothiolan-3-yl)propyl]-5-phenylpentanamide
CID 110417136
N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-4-(4-methylphenyl)butanamide
CID 110302263
1-[(1,1-dioxothiolan-3-yl)methyl]-3-[3-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]phenyl]urea
CID 102566899
(E)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3-methyl-5-phenylpent-2-enamide
CID 95287712
2-cyclopentyl-N-[3-[4-[(1-ethyl-5-oxopyrrolidin-3-yl)methylamino]piperidin-1-yl]phenyl]acetamide
CID 45252509

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide?
The IUPAC name of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide (CID 42485486) is N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide.
What is the SMILES notation for N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide?
The canonical SMILES for N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide is O=C(CCCc1ccccc1)Nc1cccc(N2CCC(NC[C@@H]3CCS(=O)(=O)C3)CC2)c1.
What is the InChIKey of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide?
The InChIKey is IJHKUXNWRNTETH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H35N3O3S/c30-26(11-4-8-21-6-2-1-3-7-21)28-24-9-5-10-25(18-24)29-15-12-23(13-16-29)27-19-22-14-17-33(31,32)20-22/h1-3,5-7,9-10,18,22-23,27H,4,8,11-17,19-20H2,(H,28,30)/t22-/m0/s1.
What are the key properties of N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide?
N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide has a molecular weight of 469.65 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]piperidin-1-yl]phenyl]-4-phenylbutanamide is sourced from PubChem (CID 42485486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).