N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine

C16H26N2O2S — CID 104520163

IUPACN-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cn1)C1CCCCS1(=O)=O
InChIInChI=1S/C16H26N2O2S/c1-3-9-17-15(11-14-8-7-13(2)12-18-14)16-6-4-5-10-21(16,19)20/h7-8,12,15-17H,3-6,9-11H2,1-2H3
InChIKeyPDRBOHCYJNPTBD-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.27
Rot. Bonds6

About N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine

N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine (PubChem CID 104520163) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
PubChem CID104520163
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC NameN-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(C)cn1)C1CCCCS1(=O)=O
InChIInChI=1S/C16H26N2O2S/c1-3-9-17-15(11-14-8-7-13(2)12-18-14)16-6-4-5-10-21(16,19)20/h7-8,12,15-17H,3-6,9-11H2,1-2H3
InChIKeyPDRBOHCYJNPTBD-UHFFFAOYSA-N
XLogP2.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
1-cyclohexyl-3-(5-methyl-2-pyridinyl)-N-propylpropan-2-amine
CID 66446739
2-(2-chloro-4-methylphenyl)-1-(1,1-dioxothian-2-yl)-N-ethylethanamine
CID 106866668
1-(1,1-dioxothian-2-yl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 115857152
1-(1,1-dioxothian-2-yl)-N-propylpent-4-yn-1-amine
CID 115859512
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-methyltriazol-4-yl)ethanamine
CID 107064052
1-(1,1-dioxothian-2-yl)-N-propylhex-4-yn-1-amine
CID 105037491
1-(1,1-dioxothian-2-yl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820861
N-[2-(5-bromo-2-pyridinyl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 105036459
1-(1,1-dioxothian-2-yl)-N-ethyl-2-(1-propylimidazol-2-yl)ethanamine
CID 105012402
N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005
1-(1,1-dioxothian-2-yl)-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997133

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine (CID 104520163) is N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine is CCCNC(Cc1ccc(C)cn1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine?
The InChIKey is PDRBOHCYJNPTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-3-9-17-15(11-14-8-7-13(2)12-18-14)16-6-4-5-10-21(16,19)20/h7-8,12,15-17H,3-6,9-11H2,1-2H3.
What are the key properties of N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine?
N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine has a molecular weight of 310.46 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine is sourced from PubChem (CID 104520163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).