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

C22H29ClN2OS — CID 146862747

IUPACN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCCc3sc(Cl)cc32)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H29ClN2OS/c1-14-10-16(11-15(2)21(14)24-20(26)13-22(3,4)5)25-9-7-6-8-18-17(25)12-19(23)27-18/h10-12H,6-9,13H2,1-5H3,(H,24,26)
InChIKeySKZFKSYNASGKFB-UHFFFAOYSA-N
MW405.01 g/mol
LogP6.87
Rot. Bonds3

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

N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (PubChem CID 146862747) has the molecular formula C22H29ClN2OS and a molecular weight of 405.01 g/mol. Its IUPAC name is N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
PubChem CID146862747
Molecular FormulaC22H29ClN2OS
Molecular Weight405.01 g/mol
Exact Mass404.17
IUPAC NameN-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CCCCc3sc(Cl)cc32)cc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H29ClN2OS/c1-14-10-16(11-15(2)21(14)24-20(26)13-22(3,4)5)25-9-7-6-8-18-17(25)12-19(23)27-18/h10-12H,6-9,13H2,1-5H3,(H,24,26)
InChIKeySKZFKSYNASGKFB-UHFFFAOYSA-N
XLogP6.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.01
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-fluoro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 147695605
N-[2,6-dimethyl-4-(4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)phenyl]-3,3-dimethylbutanamide
CID 147255048
N-[4-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123900453
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-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[1-[(4-bromophenyl)methyl]-5,7-dimethyl-3,4-dihydro-2H-quinolin-6-yl]-3,3-dimethylbutanamide
CID 72721214
N-[2,6-dimethyl-4-(6-methyl-3,4-dihydro-1H-isoquinolin-2-yl)phenyl]-3,3-dimethylbutanamide
CID 58097328
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-5,7-dihydro-4H-thieno[2,3-c]pyridin-6-yl)-2,6-dimethylphenyl]-2-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 176738515
N-[1-[(3-chlorophenyl)methyl]-4,6-dimethyl-2,3-dihydroindol-5-yl]-3,3-dimethylbutanamide
CID 25191104
N-[2-chloro-4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-6-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;N-[4-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 89483270
N-(4-bromo-2-chloro-6-methylphenyl)-3,3-dimethylbutanamide
CID 58097339

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide (CID 146862747) is N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is Cc1cc(N2CCCCc3sc(Cl)cc32)cc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
The InChIKey is SKZFKSYNASGKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2OS/c1-14-10-16(11-15(2)21(14)24-20(26)13-22(3,4)5)25-9-7-6-8-18-17(25)12-19(23)27-18/h10-12H,6-9,13H2,1-5H3,(H,24,26).
What are the key properties of N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide?
N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide has a molecular weight of 405.01 g/mol, XLogP of 6.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 146862747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).