N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide

C28H32N2OS — CID 67676211

IUPACN-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1ccc2scc(C3=CCN4CCCCC4CC3)c2c1
InChIInChI=1S/C28H32N2OS/c31-28(11-6-9-21-7-2-1-3-8-21)29-23-13-15-27-25(19-23)26(20-32-27)22-12-14-24-10-4-5-17-30(24)18-16-22/h1-3,7-8,13,15-16,19-20,24H,4-6,9-12,14,17-18H2,(H,29,31)
InChIKeyLKQXGQVNBMGDEY-UHFFFAOYSA-N
MW444.64 g/mol
LogP6.89
Rot. Bonds6

About N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide

N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide (PubChem CID 67676211) has the molecular formula C28H32N2OS and a molecular weight of 444.64 g/mol. Its IUPAC name is N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide
PubChem CID67676211
Molecular FormulaC28H32N2OS
Molecular Weight444.64 g/mol
Exact Mass444.22
IUPAC NameN-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide
SMILESO=C(CCCc1ccccc1)Nc1ccc2scc(C3=CCN4CCCCC4CC3)c2c1
InChIInChI=1S/C28H32N2OS/c31-28(11-6-9-21-7-2-1-3-8-21)29-23-13-15-27-25(19-23)26(20-32-27)22-12-14-24-10-4-5-17-30(24)18-16-22/h1-3,7-8,13,15-16,19-20,24H,4-6,9-12,14,17-18H2,(H,29,31)
InChIKeyLKQXGQVNBMGDEY-UHFFFAOYSA-N
XLogP6.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide with MolForge

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Related Compounds

N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide
CID 67675650
N-[3-(1,2,3,5,8,8a-hexahydroindolizin-7-yl)-1H-indol-5-yl]-4-ethoxybutanamide
CID 54246048
2-chloro-N-cyclohexyl-5-(4-phenylbutanoylamino)benzamide
CID 60540414
1-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1H-indol-5-yl]-3-(3-phenylpropyl)urea
CID 67676187
N-(5,6-dihydro-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)-4-phenylbutanamide
CID 22582976
N-[3-(3-phenylpropanoylamino)phenyl]cyclohexanecarboxamide
CID 17222847
N-[3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)phenyl]-4-thiophen-2-ylbutanamide
CID 56551130
2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
CID 57251164
N-(3-cyclobutyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1-benzothiophene-3-carboxamide
CID 69180077
3-(4-cyclopentylpiperazin-1-yl)-N-phenylpropanamide
CID 86928095
N,N'-bis[4-(3-phenylpropanoylamino)phenyl]pentanediamide
CID 17233797
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide?
The IUPAC name of N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide (CID 67676211) is N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide?
The canonical SMILES for N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide is O=C(CCCc1ccccc1)Nc1ccc2scc(C3=CCN4CCCCC4CC3)c2c1.
What is the InChIKey of N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide?
The InChIKey is LKQXGQVNBMGDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2OS/c31-28(11-6-9-21-7-2-1-3-8-21)29-23-13-15-27-25(19-23)26(20-32-27)22-12-14-24-10-4-5-17-30(24)18-16-22/h1-3,7-8,13,15-16,19-20,24H,4-6,9-12,14,17-18H2,(H,29,31).
What are the key properties of N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide?
N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide has a molecular weight of 444.64 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-4-phenylbutanamide is sourced from PubChem (CID 67676211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).