[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine

C14H23N3O2S2 — CID 81195874

IUPAC[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine
SMILESCN1CCCC2CN(S(=O)(=O)c3csc(CN)c3)CCC21
InChIInChI=1S/C14H23N3O2S2/c1-16-5-2-3-11-9-17(6-4-14(11)16)21(18,19)13-7-12(8-15)20-10-13/h7,10-11,14H,2-6,8-9,15H2,1H3
InChIKeyDWQYWSNBHMCCKH-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.31
Rot. Bonds3

About [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine

[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine (PubChem CID 81195874) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine.

Molecular Properties

Compound Name[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine
PubChem CID81195874
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Name[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine
SMILESCN1CCCC2CN(S(=O)(=O)c3csc(CN)c3)CCC21
InChIInChI=1S/C14H23N3O2S2/c1-16-5-2-3-11-9-17(6-4-14(11)16)21(18,19)13-7-12(8-15)20-10-13/h7,10-11,14H,2-6,8-9,15H2,1H3
InChIKeyDWQYWSNBHMCCKH-UHFFFAOYSA-N
XLogP1.31
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine?
The IUPAC name of [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine (CID 81195874) is [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine.
What is the SMILES notation for [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine?
The canonical SMILES for [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine is CN1CCCC2CN(S(=O)(=O)c3csc(CN)c3)CCC21.
What is the InChIKey of [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine?
The InChIKey is DWQYWSNBHMCCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-16-5-2-3-11-9-17(6-4-14(11)16)21(18,19)13-7-12(8-15)20-10-13/h7,10-11,14H,2-6,8-9,15H2,1H3.
What are the key properties of [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine?
[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine has a molecular weight of 329.49 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)sulfonyl]thiophen-2-yl]methanamine is sourced from PubChem (CID 81195874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).