(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

C15H19N3O2S — CID 97239144

IUPAC(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cscn1)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C15H19N3O2S/c19-14-4-1-10-7-17(15(20)12-8-21-9-16-12)6-5-13(10)18(14)11-2-3-11/h8-11,13H,1-7H2/t10-,13+/m1/s1
InChIKeyXTINIKROTBJOIB-MFKMUULPSA-N
MW305.40 g/mol
LogP1.76
Rot. Bonds2

About (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one

(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (PubChem CID 97239144) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.

Molecular Properties

Compound Name(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
PubChem CID97239144
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
SMILESO=C(c1cscn1)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1
InChIInChI=1S/C15H19N3O2S/c19-14-4-1-10-7-17(15(20)12-8-21-9-16-12)6-5-13(10)18(14)11-2-3-11/h8-11,13H,1-7H2/t10-,13+/m1/s1
InChIKeyXTINIKROTBJOIB-MFKMUULPSA-N
XLogP1.76
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(3S)-3-methylpyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 143704110
4-(1-cyclopropyl-2-oxo-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridine-6-carbonyl)-1H-pyrrole-2-carboxamide
CID 166191338
1-[(2S,3aR,7aS)-2-[(dimethylamino)methyl]-5-(1,3-thiazole-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]ethanone
CID 97386807
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-3-methoxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97330047
(4aR,8aR)-1-cyclopropyl-6-(4-fluoro-2-methylbenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 97250823
(3,5-dimethylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038082
[(3R,4R)-3-methoxy-4-methylpiperidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 124619868
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(1,3-thiazol-4-yl)methanone
CID 63048030
(3-pyrrolidin-1-ylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63049254
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 119105527
(3,4-dimethoxypyrrolidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 103533846
(4aS,8aS)-1-cyclopropyl-6-(4-ethyl-2-hydroxybenzoyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 99825939

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The IUPAC name of (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one (CID 97239144) is (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one.
What is the SMILES notation for (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The canonical SMILES for (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is O=C(c1cscn1)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1.
What is the InChIKey of (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
The InChIKey is XTINIKROTBJOIB-MFKMUULPSA-N. The full InChI is InChI=1S/C15H19N3O2S/c19-14-4-1-10-7-17(15(20)12-8-21-9-16-12)6-5-13(10)18(14)11-2-3-11/h8-11,13H,1-7H2/t10-,13+/m1/s1.
What are the key properties of (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one?
(4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one has a molecular weight of 305.40 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-cyclopropyl-6-(1,3-thiazole-4-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one is sourced from PubChem (CID 97239144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).