N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

C17H28N4O2S — CID 97455342

IUPACN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
SMILESCCCc1cncnc1N1CCC(NC[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H28N4O2S/c1-2-3-15-11-18-13-20-17(15)21-7-4-16(5-8-21)19-10-14-6-9-24(22,23)12-14/h11,13-14,16,19H,2-10,12H2,1H3/t14-/m1/s1
InChIKeyQORSPCHQUJCTNE-CQSZACIVSA-N
MW352.50 g/mol
LogP1.42
Rot. Bonds6

About N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine

N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine (PubChem CID 97455342) has the molecular formula C17H28N4O2S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
PubChem CID97455342
Molecular FormulaC17H28N4O2S
Molecular Weight352.50 g/mol
Exact Mass352.19
IUPAC NameN-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine
SMILESCCCc1cncnc1N1CCC(NC[C@H]2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C17H28N4O2S/c1-2-3-15-11-18-13-20-17(15)21-7-4-16(5-8-21)19-10-14-6-9-24(22,23)12-14/h11,13-14,16,19H,2-10,12H2,1H3/t14-/m1/s1
InChIKeyQORSPCHQUJCTNE-CQSZACIVSA-N
XLogP1.42
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine (CID 97455342) is N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine is CCCc1cncnc1N1CCC(NC[C@H]2CCS(=O)(=O)C2)CC1.
What is the InChIKey of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
The InChIKey is QORSPCHQUJCTNE-CQSZACIVSA-N. The full InChI is InChI=1S/C17H28N4O2S/c1-2-3-15-11-18-13-20-17(15)21-7-4-16(5-8-21)19-10-14-6-9-24(22,23)12-14/h11,13-14,16,19H,2-10,12H2,1H3/t14-/m1/s1.
What are the key properties of N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine?
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine has a molecular weight of 352.50 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-1-(5-propylpyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 97455342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).