1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone

C19H26N4OS — CID 129336174

IUPAC1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)Cc3cccs3)CC2)cn1
InChIInChI=1S/C19H26N4OS/c1-22(2)18-8-7-16(14-20-18)21-15-5-3-10-23(11-9-15)19(24)13-17-6-4-12-25-17/h4,6-8,12,14-15,21H,3,5,9-11,13H2,1-2H3/t15-/m1/s1
InChIKeyJVNAAGSYEIQRJE-OAHLLOKOSA-N
MW358.51 g/mol
LogP3.24
Rot. Bonds5

About 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone

1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone (PubChem CID 129336174) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone.

Molecular Properties

Compound Name1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
PubChem CID129336174
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC Name1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone
SMILESCN(C)c1ccc(N[C@@H]2CCCN(C(=O)Cc3cccs3)CC2)cn1
InChIInChI=1S/C19H26N4OS/c1-22(2)18-8-7-16(14-20-18)21-15-5-3-10-23(11-9-15)19(24)13-17-6-4-12-25-17/h4,6-8,12,14-15,21H,3,5,9-11,13H2,1-2H3/t15-/m1/s1
InChIKeyJVNAAGSYEIQRJE-OAHLLOKOSA-N
XLogP3.24
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 129344512
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-4-methylsulfonylbutan-1-one
CID 129334031
1-[2-[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-oxoethyl]pyridin-2-one
CID 129343155
(4R)-N-cyclopropyl-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129341635
[6-(dimethylamino)-3-pyridinyl]-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]methanone
CID 129343902
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-(4-fluorophenoxy)ethanone
CID 124855086
(4S)-N-(cyclopropylmethyl)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepane-1-carboxamide
CID 129330609
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 129339460
[(4S)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-(3-methyl-1,2-thiazol-4-yl)methanone
CID 129335831
1-cyclohexyl-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]urea
CID 110820715
[4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 129003896
[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-[(6S)-4,5,6,7-tetrahydro-1H-indazol-6-yl]methanone
CID 129333457

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
The IUPAC name of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone (CID 129336174) is 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone.
What is the SMILES notation for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
The canonical SMILES for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone is CN(C)c1ccc(N[C@@H]2CCCN(C(=O)Cc3cccs3)CC2)cn1.
What is the InChIKey of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
The InChIKey is JVNAAGSYEIQRJE-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-22(2)18-8-7-16(14-20-18)21-15-5-3-10-23(11-9-15)19(24)13-17-6-4-12-25-17/h4,6-8,12,14-15,21H,3,5,9-11,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone?
1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone has a molecular weight of 358.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[[6-(dimethylamino)-3-pyridinyl]amino]azepan-1-yl]-2-thiophen-2-ylethanone is sourced from PubChem (CID 129336174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).