N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide

C14H22N4O4S2 — CID 22110277

IUPACN-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCC(=O)N1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C14H22N4O4S2/c1-9-11(13(20)16-14(23)15-9)3-4-12(19)18-7-5-10(6-8-18)17-24(2,21)22/h10,17H,3-8H2,1-2H3,(H2,15,16,20,23)
InChIKeyVFRQQUQNKYVOJO-UHFFFAOYSA-N
MW374.49 g/mol
LogP0.21
Rot. Bonds5

About N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide

N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide (PubChem CID 22110277) has the molecular formula C14H22N4O4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide
PubChem CID22110277
Molecular FormulaC14H22N4O4S2
Molecular Weight374.49 g/mol
Exact Mass374.11
IUPAC NameN-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide
SMILESCc1[nH]c(=S)[nH]c(=O)c1CCC(=O)N1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C14H22N4O4S2/c1-9-11(13(20)16-14(23)15-9)3-4-12(19)18-7-5-10(6-8-18)17-24(2,21)22/h10,17H,3-8H2,1-2H3,(H2,15,16,20,23)
InChIKeyVFRQQUQNKYVOJO-UHFFFAOYSA-N
XLogP0.21
TPSA115.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide (CID 22110277) is N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide is Cc1[nH]c(=S)[nH]c(=O)c1CCC(=O)N1CCC(NS(C)(=O)=O)CC1.
What is the InChIKey of N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is VFRQQUQNKYVOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O4S2/c1-9-11(13(20)16-14(23)15-9)3-4-12(19)18-7-5-10(6-8-18)17-24(2,21)22/h10,17H,3-8H2,1-2H3,(H2,15,16,20,23).
What are the key properties of N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide?
N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 374.49 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(6-methyl-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)propanoyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 22110277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).