N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid

C20H34N4O7S — CID 154912721

IUPACN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
SMILESCCc1nccn1CCC(=O)NC1CCN(C2CCS(=O)(=O)CC2)CC1.O=CO.O=CO
InChIInChI=1S/C18H30N4O3S.2CH2O2/c1-2-17-19-8-12-22(17)11-5-18(23)20-15-3-9-21(10-4-15)16-6-13-26(24,25)14-7-16;2*2-1-3/h8,12,15-16H,2-7,9-11,13-14H2,1H3,(H,20,23);2*1H,(H,2,3)
InChIKeyYJESMSOHOIHANL-UHFFFAOYSA-N
MW474.58 g/mol
LogP0.40
Rot. Bonds6

About N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid (PubChem CID 154912721) has the molecular formula C20H34N4O7S and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
PubChem CID154912721
Molecular FormulaC20H34N4O7S
Molecular Weight474.58 g/mol
Exact Mass474.21
IUPAC NameN-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
SMILESCCc1nccn1CCC(=O)NC1CCN(C2CCS(=O)(=O)CC2)CC1.O=CO.O=CO
InChIInChI=1S/C18H30N4O3S.2CH2O2/c1-2-17-19-8-12-22(17)11-5-18(23)20-15-3-9-21(10-4-15)16-6-13-26(24,25)14-7-16;2*2-1-3/h8,12,15-16H,2-7,9-11,13-14H2,1H3,(H,20,23);2*1H,(H,2,3)
InChIKeyYJESMSOHOIHANL-UHFFFAOYSA-N
XLogP0.40
TPSA158.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-4-(1,2,4-triazol-1-yl)butanamide;formic acid
CID 154910337
3-(2-ethylimidazol-1-yl)-N-[(1S,3R)-3-[[2-(tetrazol-1-yl)acetyl]amino]cyclohexyl]propanamide;formic acid
CID 154922434
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(5-methyltetrazol-1-yl)propanamide
CID 91830886
N-cyclopropyl-3-[2-[(cyclopropylamino)methyl]imidazol-1-yl]propanamide
CID 55098061
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-pyridin-3-ylpropanamide
CID 91773911
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-methyl-3-pyrazol-1-ylpropanamide
CID 91769459
3-(2-ethylimidazol-1-yl)-1-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]propan-1-one
CID 99974237
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid
CID 154912251
3-(2-ethylimidazol-1-yl)-N-[(3S,4S)-1-ethyl-4-methoxypyrrolidin-3-yl]propanamide
CID 91763224
N-(2,3-dihydro-1H-inden-1-yl)-3-(2-ethylimidazol-1-yl)propanamide
CID 131896789
3-(2-ethylimidazol-1-yl)propanoic acid
CID 579344
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-2-(3-hydroxyphenyl)acetamide
CID 118771156

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
The IUPAC name of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid (CID 154912721) is N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid.
What is the SMILES notation for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
The canonical SMILES for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid is CCc1nccn1CCC(=O)NC1CCN(C2CCS(=O)(=O)CC2)CC1.O=CO.O=CO.
What is the InChIKey of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
The InChIKey is YJESMSOHOIHANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S.2CH2O2/c1-2-17-19-8-12-22(17)11-5-18(23)20-15-3-9-21(10-4-15)16-6-13-26(24,25)14-7-16;2*2-1-3/h8,12,15-16H,2-7,9-11,13-14H2,1H3,(H,20,23);2*1H,(H,2,3).
What are the key properties of N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid?
N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid has a molecular weight of 474.58 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-4-yl)piperidin-4-yl]-3-(2-ethylimidazol-1-yl)propanamide;formic acid is sourced from PubChem (CID 154912721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).