(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

C17H27ClN4O2S — CID 154886776

IUPAC(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCC(C)c1nc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cs1.Cl
InChIInChI=1S/C17H26N4O2S.ClH/c1-11(2)16-19-13(10-24-16)17(23)20-7-5-14-12(9-20)3-4-15(22)21(14)8-6-18;/h10-12,14H,3-9,18H2,1-2H3;1H/t12-,14+;/m0./s1
InChIKeyNUQJDPUDATXUJV-DSHXVJGRSA-N
MW386.95 g/mol
LogP2.10
Rot. Bonds4

About (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride

(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (PubChem CID 154886776) has the molecular formula C17H27ClN4O2S and a molecular weight of 386.95 g/mol. Its IUPAC name is (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
PubChem CID154886776
Molecular FormulaC17H27ClN4O2S
Molecular Weight386.95 g/mol
Exact Mass386.15
IUPAC Name(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
SMILESCC(C)c1nc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cs1.Cl
InChIInChI=1S/C17H26N4O2S.ClH/c1-11(2)16-19-13(10-24-16)17(23)20-7-5-14-12(9-20)3-4-15(22)21(14)8-6-18;/h10-12,14H,3-9,18H2,1-2H3;1H/t12-,14+;/m0./s1
InChIKeyNUQJDPUDATXUJV-DSHXVJGRSA-N
XLogP2.10
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.95
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride with MolForge

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Related Compounds

(4aS,8aR)-1-(2-aminoethyl)-6-(imidazo[2,1-b][1,3]thiazole-6-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154886159
(4aS,8aR)-1-butyl-6-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908507
(4aS,8aR)-6-[1-(2-aminoethyl)triazole-4-carbonyl]-1-(2-methylpropyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56892480
(4aS,8aR)-1-(2-aminoethyl)-6-[4-(hydroxymethyl)benzoyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154892014
(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56893009
(4aS,8aR)-6-(6-oxo-1H-pyridazine-3-carbonyl)-1-propyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56886692
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone
CID 120659684
(4aS,8aR)-1-(2-aminoethyl)-6-(1-methylcyclohexanecarbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56915608
[3-(methylaminomethyl)piperidin-1-yl]-(2-propan-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 119397327
(4aS,8aR)-1-(2-aminoethyl)-6-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride
CID 154894721
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878
(4aS,8aR)-6-(5-methyl-1H-pyrazole-3-carbonyl)-1-(2-thiophen-2-ylethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 70784528

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The IUPAC name of (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride (CID 154886776) is (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride.
What is the SMILES notation for (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The canonical SMILES for (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is CC(C)c1nc(C(=O)N2CC[C@@H]3[C@@H](CCC(=O)N3CCN)C2)cs1.Cl.
What is the InChIKey of (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
The InChIKey is NUQJDPUDATXUJV-DSHXVJGRSA-N. The full InChI is InChI=1S/C17H26N4O2S.ClH/c1-11(2)16-19-13(10-24-16)17(23)20-7-5-14-12(9-20)3-4-15(22)21(14)8-6-18;/h10-12,14H,3-9,18H2,1-2H3;1H/t12-,14+;/m0./s1.
What are the key properties of (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride?
(4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride has a molecular weight of 386.95 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-1-(2-aminoethyl)-6-(2-propan-2-yl-1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one;hydrochloride is sourced from PubChem (CID 154886776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).