N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide

C22H25N3O3S — CID 56860630

IUPACN-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4cccs4)CC[C@@H]32)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(26)23-18-8-6-16(7-9-18)21(27)25-11-2-4-17-14-24(12-10-19(17)25)22(28)20-5-3-13-29-20/h3,5-9,13,17,19H,2,4,10-12,14H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyPPVCBTDLBPGNDL-MJGOQNOKSA-N
MW411.53 g/mol
LogP3.47
Rot. Bonds3

About N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide

N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide (PubChem CID 56860630) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
PubChem CID56860630
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4cccs4)CC[C@@H]32)cc1
InChIInChI=1S/C22H25N3O3S/c1-15(26)23-18-8-6-16(7-9-18)21(27)25-11-2-4-17-14-24(12-10-19(17)25)22(28)20-5-3-13-29-20/h3,5-9,13,17,19H,2,4,10-12,14H2,1H3,(H,23,26)/t17-,19+/m1/s1
InChIKeyPPVCBTDLBPGNDL-MJGOQNOKSA-N
XLogP3.47
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide with MolForge

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Related Compounds

N-[4-[(4aR,8aS)-6-(2-fluorobenzoyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide
CID 26338627
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-thiophen-2-ylmethanone
CID 27126630
N-(4-acetamidophenyl)-1-(thiophene-2-carbonyl)piperidine-2-carboxamide
CID 18225954
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 8732831
1-[(4aR,8aR)-1-benzoyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-methylpropan-1-one
CID 29182960
[(3S)-3-(methylamino)piperidin-1-yl]-thiophen-2-ylmethanone
CID 94475795
N-(4-bromophenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946615
[(4aR,8aS)-6-[4-(trifluoromethyl)benzoyl]-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-1-yl]-cyclobutylmethanone
CID 26276561
N-(4-propan-2-ylphenyl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42946825
(2-methylpiperidin-1-yl)-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 17224089
[3-(methylamino)pyrrolidin-1-yl]-thiophen-2-ylmethanone;hydrochloride
CID 119413673
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 42947029

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide (CID 56860630) is N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCC[C@@H]3CN(C(=O)c4cccs4)CC[C@@H]32)cc1.
What is the InChIKey of N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
The InChIKey is PPVCBTDLBPGNDL-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-15(26)23-18-8-6-16(7-9-18)21(27)25-11-2-4-17-14-24(12-10-19(17)25)22(28)20-5-3-13-29-20/h3,5-9,13,17,19H,2,4,10-12,14H2,1H3,(H,23,26)/t17-,19+/m1/s1.
What are the key properties of N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide?
N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,8aS)-6-(thiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 56860630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).