N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine

C14H21FN2O2S — CID 115805156

IUPACN-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cncc(F)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H21FN2O2S/c1-2-6-17-14(11-8-12(15)10-16-9-11)13-5-3-4-7-20(13,18)19/h8-10,13-14,17H,2-7H2,1H3
InChIKeyGOEXAISOGQRIIL-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.23
Rot. Bonds5

About N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine

N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine (PubChem CID 115805156) has the molecular formula C14H21FN2O2S and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
PubChem CID115805156
Molecular FormulaC14H21FN2O2S
Molecular Weight300.40 g/mol
Exact Mass300.13
IUPAC NameN-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
SMILESCCCNC(c1cncc(F)c1)C1CCCCS1(=O)=O
InChIInChI=1S/C14H21FN2O2S/c1-2-6-17-14(11-8-12(15)10-16-9-11)13-5-3-4-7-20(13,18)19/h8-10,13-14,17H,2-7H2,1H3
InChIKeyGOEXAISOGQRIIL-UHFFFAOYSA-N
XLogP2.23
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,2-dimethylcyclohexyl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 107187920
N-[2-cycloheptyl-1-(5-fluoro-3-pyridinyl)ethyl]propan-1-amine
CID 115804158
N-[(5-fluoro-3-pyridinyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115805290
N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 113422005
N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047228
N-[bis(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 105102198
N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518986
N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519034
N-[(5-fluoro-3-pyridinyl)-(2-phenylcyclopropyl)methyl]propan-1-amine
CID 115804971
N-[cyclopentyl-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115374362
N-[(4-bromophenyl)-(1,1-dioxothian-2-yl)methyl]ethanamine
CID 104518569
N-[1-(1,1-dioxothian-2-yl)-2-(5-methyl-2-pyridinyl)ethyl]propan-1-amine
CID 104520163

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine (CID 115805156) is N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine is CCCNC(c1cncc(F)c1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
The InChIKey is GOEXAISOGQRIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2S/c1-2-6-17-14(11-8-12(15)10-16-9-11)13-5-3-4-7-20(13,18)19/h8-10,13-14,17H,2-7H2,1H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine?
N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine has a molecular weight of 300.40 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine is sourced from PubChem (CID 115805156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).