(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

C17H26N4O2S — CID 56908507

IUPAC(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
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3csc(NC)n3)CC[C@H]21
InChIInChI=1S/C17H26N4O2S/c1-3-4-8-21-14-7-9-20(10-12(14)5-6-15(21)22)16(23)13-11-24-17(18-2)19-13/h11-12,14H,3-10H2,1-2H3,(H,18,19)/t12-,14+/m0/s1
InChIKeySQGPGJDSOWJERL-GXTWGEPZSA-N
MW350.49 g/mol
LogP2.44
Rot. Bonds5

About (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

(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 (PubChem CID 56908507) has the molecular formula C17H26N4O2S and a molecular weight of 350.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56908507
Molecular FormulaC17H26N4O2S
Molecular Weight350.49 g/mol
Exact Mass350.18
IUPAC Name(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
SMILESCCCCN1C(=O)CC[C@H]2CN(C(=O)c3csc(NC)n3)CC[C@H]21
InChIInChI=1S/C17H26N4O2S/c1-3-4-8-21-14-7-9-20(10-12(14)5-6-15(21)22)16(23)13-11-24-17(18-2)19-13/h11-12,14H,3-10H2,1-2H3,(H,18,19)/t12-,14+/m0/s1
InChIKeySQGPGJDSOWJERL-GXTWGEPZSA-N
XLogP2.44
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(4aS,8aR)-1-butyl-6-(pyridazine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885637
(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
(4aS,8aR)-6-(2H-benzotriazole-5-carbonyl)-1-butyl-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56885242
(4aS,8aR)-1-butyl-2-oxo-N-(thiophen-2-ylmethyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carboxamide
CID 56909036
(4aS,8aR)-1-butyl-6-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56909236
(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
(4aS,8aR)-1-butyl-6-(2-ethoxypyridine-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56908673
(4aS,8aR)-1-butyl-6-[2-(5-methyl-3,4-dihydropyrazol-2-yl)acetyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56882378
[2-(methylamino)-1,3-thiazol-4-yl]-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]methanone
CID 70745608
(4aS,8aR)-1-(3-hydroxypropyl)-6-(thiophene-3-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56911999
(4aS,8aR)-6-(4-ethylthiadiazole-5-carbonyl)-1-[2-(methylamino)ethyl]-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 56907132
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1C(=O)CC[C@H]2CN(C(=O)c3csc(NC)n3)CC[C@H]21.
What is the InChIKey of (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?
The InChIKey is SQGPGJDSOWJERL-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H26N4O2S/c1-3-4-8-21-14-7-9-20(10-12(14)5-6-15(21)22)16(23)13-11-24-17(18-2)19-13/h11-12,14H,3-10H2,1-2H3,(H,18,19)/t12-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 350.49 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56908507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).