N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

C22H29FN2OS — CID 147695605

IUPACN-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3sc(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H29FN2OS/c1-14-9-17(10-15(2)21(14)24-20(26)12-22(3,4)5)25-8-6-7-18-16(13-25)11-19(23)27-18/h9-11H,6-8,12-13H2,1-5H3,(H,24,26)
InChIKeyGRVLUMHKKKRWEZ-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.83
Rot. Bonds3

About N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide

N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 147695605) has the molecular formula C22H29FN2OS and a molecular weight of 388.55 g/mol. Its IUPAC name is N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID147695605
Molecular FormulaC22H29FN2OS
Molecular Weight388.55 g/mol
Exact Mass388.20
IUPAC NameN-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCc3sc(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H29FN2OS/c1-14-9-17(10-15(2)21(14)24-20(26)12-22(3,4)5)25-8-6-7-18-16(13-25)11-19(23)27-18/h9-11H,6-8,12-13H2,1-5H3,(H,24,26)
InChIKeyGRVLUMHKKKRWEZ-UHFFFAOYSA-N
XLogP5.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[4-(8-fluoro-7-propan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440530
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
N-[2,6-dimethyl-4-[6-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 24937078
N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide
CID 176738392
N-[2,6-dimethyl-4-[7-(1,1,1-trifluoropropan-2-yloxy)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]phenyl]-3,3-dimethylbutanamide
CID 167440603
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-methylphenyl]-3,3-dimethylbutanamide
CID 24937204
N-[4-(7-butan-2-yloxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440554
N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 146862747
N-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123900453
N-[4-(7-fluoro-1,3-dihydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440588

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 147695605) is N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCCc3sc(F)cc3C2)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is GRVLUMHKKKRWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN2OS/c1-14-9-17(10-15(2)21(14)24-20(26)12-22(3,4)5)25-8-6-7-18-16(13-25)11-19(23)27-18/h9-11H,6-8,12-13H2,1-5H3,(H,24,26).
What are the key properties of N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 388.55 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 147695605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).