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

C23H30N2OS — CID 67675650

IUPACN-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2scc(C3=CCN4CCCCC4CC3)c2c1
InChIInChI=1S/C23H30N2OS/c1-23(2,3)22(26)24-17-8-10-21-19(14-17)20(15-27-21)16-7-9-18-6-4-5-12-25(18)13-11-16/h8,10-11,14-15,18H,4-7,9,12-13H2,1-3H3,(H,24,26)
InChIKeyUSEFCKPNOPUJIQ-UHFFFAOYSA-N
MW382.57 g/mol
LogP5.92
Rot. Bonds2

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

N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide (PubChem CID 67675650) has the molecular formula C23H30N2OS and a molecular weight of 382.57 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]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide
PubChem CID67675650
Molecular FormulaC23H30N2OS
Molecular Weight382.57 g/mol
Exact Mass382.21
IUPAC NameN-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)Nc1ccc2scc(C3=CCN4CCCCC4CC3)c2c1
InChIInChI=1S/C23H30N2OS/c1-23(2,3)22(26)24-17-8-10-21-19(14-17)20(15-27-21)16-7-9-18-6-4-5-12-25(18)13-11-16/h8,10-11,14-15,18H,4-7,9,12-13H2,1-3H3,(H,24,26)
InChIKeyUSEFCKPNOPUJIQ-UHFFFAOYSA-N
XLogP5.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.57
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide (CID 67675650) is N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide.
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]-2,2-dimethylpropanamide?
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]-2,2-dimethylpropanamide is CC(C)(C)C(=O)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]-2,2-dimethylpropanamide?
The InChIKey is USEFCKPNOPUJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS/c1-23(2,3)22(26)24-17-8-10-21-19(14-17)20(15-27-21)16-7-9-18-6-4-5-12-25(18)13-11-16/h8,10-11,14-15,18H,4-7,9,12-13H2,1-3H3,(H,24,26).
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]-2,2-dimethylpropanamide?
N-[3-(1,2,3,4,6,9,10,10a-octahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]-2,2-dimethylpropanamide has a molecular weight of 382.57 g/mol, XLogP of 5.92, 2 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 67675650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).