[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone

C21H26N4O2S — CID 138048505

IUPAC[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2C(CCCN2C(=O)c2csc(C3CC3)n2)C1
InChIInChI=1S/C21H26N4O2S/c1-23-9-3-5-18(23)21(27)24-11-8-17-15(12-24)4-2-10-25(17)20(26)16-13-28-19(22-16)14-6-7-14/h3,5,9,13-15,17H,2,4,6-8,10-12H2,1H3
InChIKeyPADURVRQWNSHRY-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.13
Rot. Bonds3

About [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone

[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 138048505) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID138048505
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC Name[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC2C(CCCN2C(=O)c2csc(C3CC3)n2)C1
InChIInChI=1S/C21H26N4O2S/c1-23-9-3-5-18(23)21(27)24-11-8-17-15(12-24)4-2-10-25(17)20(26)16-13-28-19(22-16)14-6-7-14/h3,5,9,13-15,17H,2,4,6-8,10-12H2,1H3
InChIKeyPADURVRQWNSHRY-UHFFFAOYSA-N
XLogP3.13
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone with MolForge

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Related Compounds

1-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-1,3-thiazol-2-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 66886893
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-[1-(cyclohexylmethyl)piperidin-4-yl]-1,3-thiazol-4-yl]methanone
CID 66887045
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone;tert-butyl formate
CID 174632478
N-[2-[2-[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]-1,3-thiazol-4-yl]ethyl]propanamide
CID 71841776
(3R)-1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 124576560
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-[2-(4-methylphenyl)-1,3-thiazol-4-yl]methanone
CID 9489559
(1-methylpyrrol-2-yl)-[2-(4-methyl-1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 86768314
2-[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3817500
2-[1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl]-N'-(1-methylpyrrole-2-carbonyl)-1,3-thiazole-4-carbohydrazide
CID 3827500
(3-methylpiperidin-1-yl)-(2-piperidin-4-yl-1,3-thiazol-4-yl)methanone
CID 3503776
1-[(5aS,9aR)-1-(6-methylpyridine-2-carbonyl)-3,4,5,5a,6,8,9,9a-octahydro-2H-pyrido[4,3-b]azepin-7-yl]ethanone
CID 110124495
(2-cyclopentylpyrrolidin-1-yl)-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 87032302

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone (CID 138048505) is [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCC2C(CCCN2C(=O)c2csc(C3CC3)n2)C1.
What is the InChIKey of [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is PADURVRQWNSHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-23-9-3-5-18(23)21(27)24-11-8-17-15(12-24)4-2-10-25(17)20(26)16-13-28-19(22-16)14-6-7-14/h3,5,9,13-15,17H,2,4,6-8,10-12H2,1H3.
What are the key properties of [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone?
[1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 398.53 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyclopropyl-1,3-thiazole-4-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 138048505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).