N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide

C24H29FN4OS — CID 24615922

IUPACN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCC1CCc2c(sc(NC(=O)CN3CCCN(Cc4ccc(F)cc4)CC3)c2C#N)C1
InChIInChI=1S/C24H29FN4OS/c1-17-3-8-20-21(14-26)24(31-22(20)13-17)27-23(30)16-29-10-2-9-28(11-12-29)15-18-4-6-19(25)7-5-18/h4-7,17H,2-3,8-13,15-16H2,1H3,(H,27,30)
InChIKeyUAYKUIKQAMTMAE-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.03
Rot. Bonds5

About N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 24615922) has the molecular formula C24H29FN4OS and a molecular weight of 440.59 g/mol. Its IUPAC name is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
PubChem CID24615922
Molecular FormulaC24H29FN4OS
Molecular Weight440.59 g/mol
Exact Mass440.20
IUPAC NameN-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
SMILESCC1CCc2c(sc(NC(=O)CN3CCCN(Cc4ccc(F)cc4)CC3)c2C#N)C1
InChIInChI=1S/C24H29FN4OS/c1-17-3-8-20-21(14-26)24(31-22(20)13-17)27-23(30)16-29-10-2-9-28(11-12-29)15-18-4-6-19(25)7-5-18/h4-7,17H,2-3,8-13,15-16H2,1H3,(H,27,30)
InChIKeyUAYKUIKQAMTMAE-UHFFFAOYSA-N
XLogP4.03
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide with MolForge

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Related Compounds

N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195895
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6363865
methyl 1-[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8742614
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]propanamide
CID 78831082
3-(azepan-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]propanamide
CID 705871
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8931036
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 22197986
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-fluorophenoxy)acetamide
CID 2104954
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-fluorophenyl)sulfonylacetamide
CID 43980658
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide
CID 27525282
N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 41139136

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide (CID 24615922) is N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is CC1CCc2c(sc(NC(=O)CN3CCCN(Cc4ccc(F)cc4)CC3)c2C#N)C1.
What is the InChIKey of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is UAYKUIKQAMTMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4OS/c1-17-3-8-20-21(14-26)24(31-22(20)13-17)27-23(30)16-29-10-2-9-28(11-12-29)15-18-4-6-19(25)7-5-18/h4-7,17H,2-3,8-13,15-16H2,1H3,(H,27,30).
What are the key properties of N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide?
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 440.59 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 24615922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).