N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid

C20H29N3O5S — CID 154912619

IUPACN-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid
SMILESO=C(C1CCN(C2CCS(=O)(=O)C2)CC1)N(Cc1ccncc1)C1CC1.O=CO
InChIInChI=1S/C19H27N3O3S.CH2O2/c23-19(22(17-1-2-17)13-15-3-8-20-9-4-15)16-5-10-21(11-6-16)18-7-12-26(24,25)14-18;2-1-3/h3-4,8-9,16-18H,1-2,5-7,10-14H2;1H,(H,2,3)
InChIKeyQLIYPOFMCWSGRZ-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.17
Rot. Bonds5

About N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid

N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid (PubChem CID 154912619) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid.

Molecular Properties

Compound NameN-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid
PubChem CID154912619
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC NameN-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid
SMILESO=C(C1CCN(C2CCS(=O)(=O)C2)CC1)N(Cc1ccncc1)C1CC1.O=CO
InChIInChI=1S/C19H27N3O3S.CH2O2/c23-19(22(17-1-2-17)13-15-3-8-20-9-4-15)16-5-10-21(11-6-16)18-7-12-26(24,25)14-18;2-1-3/h3-4,8-9,16-18H,1-2,5-7,10-14H2;1H,(H,2,3)
InChIKeyQLIYPOFMCWSGRZ-UHFFFAOYSA-N
XLogP1.17
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-cyclopropyl-N-(pyridin-4-ylmethyl)cyclohexane-1-carboxamide
CID 79510873
1-butylsulfonyl-N-cyclopropyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 55980735
1-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 125165327
N-(4-acetamido-1,2,5-oxadiazol-3-yl)-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide;formic acid
CID 154914145
N-cyclopropyl-2-methyl-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 106739301
N-(1-methylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 72855778
N-[[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl]-N-(pyridin-4-ylmethyl)cyclopentanecarboxamide
CID 26402693
N-(2-cyclopentylpyrazol-3-yl)-1-(1,1-dioxothiolan-3-yl)piperidine-4-carboxamide
CID 134700952
4-amino-N-cyclopropyl-N-(pyridin-4-ylmethyl)cyclopent-2-ene-1-carboxamide
CID 79211040
N-cyclopropyl-N-(pyridin-3-ylmethyl)-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712917
3-[cyclopropyl(pyridin-4-ylmethyl)amino]-3-oxopropanoic acid
CID 62230754
1-cyclopropyl-3-methyl-1-(pyridin-4-ylmethyl)urea
CID 71943890

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid?
The IUPAC name of N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid (CID 154912619) is N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid.
What is the SMILES notation for N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid?
The canonical SMILES for N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid is O=C(C1CCN(C2CCS(=O)(=O)C2)CC1)N(Cc1ccncc1)C1CC1.O=CO.
What is the InChIKey of N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid?
The InChIKey is QLIYPOFMCWSGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3S.CH2O2/c23-19(22(17-1-2-17)13-15-3-8-20-9-4-15)16-5-10-21(11-6-16)18-7-12-26(24,25)14-18;2-1-3/h3-4,8-9,16-18H,1-2,5-7,10-14H2;1H,(H,2,3).
What are the key properties of N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid?
N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid has a molecular weight of 423.54 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide;formic acid is sourced from PubChem (CID 154912619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).