N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

C14H22N4O3S — CID 118778630

IUPACN-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCCCN2CCC(O)CC2)c(=O)[nH]1
InChIInChI=1S/C14H22N4O3S/c1-22-14-16-9-11(13(21)17-14)12(20)15-5-2-6-18-7-3-10(19)4-8-18/h9-10,19H,2-8H2,1H3,(H,15,20)(H,16,17,21)
InChIKeyWOTDMBGIMZEBAM-UHFFFAOYSA-N
MW326.42 g/mol
LogP0.07
Rot. Bonds6

About N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide

N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 118778630) has the molecular formula C14H22N4O3S and a molecular weight of 326.42 g/mol. Its IUPAC name is N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID118778630
Molecular FormulaC14H22N4O3S
Molecular Weight326.42 g/mol
Exact Mass326.14
IUPAC NameN-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCSc1ncc(C(=O)NCCCN2CCC(O)CC2)c(=O)[nH]1
InChIInChI=1S/C14H22N4O3S/c1-22-14-16-9-11(13(21)17-14)12(20)15-5-2-6-18-7-3-10(19)4-8-18/h9-10,19H,2-8H2,1H3,(H,15,20)(H,16,17,21)
InChIKeyWOTDMBGIMZEBAM-UHFFFAOYSA-N
XLogP0.07
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 597991
3-chloro-N-[3-(4-hydroxypiperidin-1-yl)propyl]pyridine-4-carboxamide
CID 111499093
2-chloro-N-[3-(4-hydroxypiperidin-1-yl)propyl]-4,5-dimethylbenzamide
CID 110027638
N-[3-(4-hydroxypiperidin-1-yl)propyl]-3-methylsulfanylthiophene-2-carboxamide
CID 111429524
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-(propan-2-ylamino)pyridine-3-carboxamide
CID 111539069
2-fluoro-N-[3-(4-hydroxypiperidin-1-yl)propyl]-4-methoxybenzamide
CID 111429422
6-oxo-2-phenyl-N-(4-pyrrolidin-1-ylbutyl)-1H-pyrimidine-5-carboxamide
CID 70724558
N-[3-(3-hydroxypiperidin-1-yl)propyl]-6-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 131895752
2-tert-butyl-6-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyrimidine-5-carboxamide
CID 70740259
4-chloro-2-ethoxy-N-[3-(4-hydroxypiperidin-1-yl)propyl]benzamide
CID 110007287
2-(4-chlorophenyl)-N-(3-morpholin-4-ylpropyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786227
4-acetyl-N-[3-(4-hydroxypiperidin-1-yl)propyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
CID 111429605

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide (CID 118778630) is N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is CSc1ncc(C(=O)NCCCN2CCC(O)CC2)c(=O)[nH]1.
What is the InChIKey of N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is WOTDMBGIMZEBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3S/c1-22-14-16-9-11(13(21)17-14)12(20)15-5-2-6-18-7-3-10(19)4-8-18/h9-10,19H,2-8H2,1H3,(H,15,20)(H,16,17,21).
What are the key properties of N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide?
N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 326.42 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-hydroxypiperidin-1-yl)propyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 118778630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).