N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide

C22H27ClN2OS — CID 176738392

IUPACN-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide
SMILESCc1cc(N2CCCc3sc(Cl)cc3C2)cc(C)c1NC(=O)CC1(C)CC1
InChIInChI=1S/C22H27ClN2OS/c1-14-9-17(25-8-4-5-18-16(13-25)11-19(23)27-18)10-15(2)21(14)24-20(26)12-22(3)6-7-22/h9-11H,4-8,12-13H2,1-3H3,(H,24,26)
InChIKeyCSIKNJMIQCOZSG-UHFFFAOYSA-N
MW402.99 g/mol
LogP6.10
Rot. Bonds4

About N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide

N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide (PubChem CID 176738392) has the molecular formula C22H27ClN2OS and a molecular weight of 402.99 g/mol. Its IUPAC name is N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide.

Molecular Properties

Compound NameN-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide
PubChem CID176738392
Molecular FormulaC22H27ClN2OS
Molecular Weight402.99 g/mol
Exact Mass402.15
IUPAC NameN-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide
SMILESCc1cc(N2CCCc3sc(Cl)cc3C2)cc(C)c1NC(=O)CC1(C)CC1
InChIInChI=1S/C22H27ClN2OS/c1-14-9-17(25-8-4-5-18-16(13-25)11-19(23)27-18)10-15(2)21(14)24-20(26)12-22(3)6-7-22/h9-11H,4-8,12-13H2,1-3H3,(H,24,26)
InChIKeyCSIKNJMIQCOZSG-UHFFFAOYSA-N
XLogP6.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.99
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(2-bromo-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide
CID 176738368
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-[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-(2-chloro-5,6,7,8-tetrahydrothieno[3,2-b]azepin-4-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 146862747
2-(1-fluorocyclopropyl)-N-[4-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,6-dimethylphenyl]acetamide
CID 176738439
N-[4-(7,8-difluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 167440599
N-[2-chloro-6-fluoro-4-[2-(trifluoromethyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]phenyl]-2-(1-methylcyclobutyl)acetamide
CID 176711222
2-(3,4-dichlorophenyl)-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2,6-dimethylphenyl]acetamide
CID 123984754
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-(8-azaspiro[4.5]decan-8-yl)-2,6-dimethylphenyl]-3,3-dimethylbutanamide
CID 123900453

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide?
The IUPAC name of N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide (CID 176738392) is N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide.
What is the SMILES notation for N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide?
The canonical SMILES for N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide is Cc1cc(N2CCCc3sc(Cl)cc3C2)cc(C)c1NC(=O)CC1(C)CC1.
What is the InChIKey of N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide?
The InChIKey is CSIKNJMIQCOZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2OS/c1-14-9-17(25-8-4-5-18-16(13-25)11-19(23)27-18)10-15(2)21(14)24-20(26)12-22(3)6-7-22/h9-11H,4-8,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide?
N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide has a molecular weight of 402.99 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chloro-4,6,7,8-tetrahydrothieno[3,2-c]azepin-5-yl)-2,6-dimethylphenyl]-2-(1-methylcyclopropyl)acetamide is sourced from PubChem (CID 176738392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).