2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

C22H28ClN3O2S — CID 74224973

IUPAC2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2sccc2Cl)CC1
InChIInChI=1S/C22H28ClN3O2S/c1-3-16-7-5-8-17(4-2)20(16)24-19(27)15-25-10-6-11-26(13-12-25)22(28)21-18(23)9-14-29-21/h5,7-9,14H,3-4,6,10-13,15H2,1-2H3,(H,24,27)
InChIKeyVTELNMWNOOQNPR-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.31
Rot. Bonds6

About 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide

2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (PubChem CID 74224973) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
PubChem CID74224973
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC Name2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
SMILESCCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2sccc2Cl)CC1
InChIInChI=1S/C22H28ClN3O2S/c1-3-16-7-5-8-17(4-2)20(16)24-19(27)15-25-10-6-11-26(13-12-25)22(28)21-18(23)9-14-29-21/h5,7-9,14H,3-4,6,10-13,15H2,1-2H3,(H,24,27)
InChIKeyVTELNMWNOOQNPR-UHFFFAOYSA-N
XLogP4.31
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-chloro-4-(trifluoromethoxy)benzoyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 4992020
N-(2,6-dimethylphenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 22107886
N-[2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepan-1-yl]-2-oxoethyl]thiophene-2-carboxamide
CID 74227154
N-(2-chlorophenyl)-2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29161563
N-(2,6-diethylphenyl)-2-[4-(2-phenylsulfanylpyridine-3-carbonyl)-1,4-diazepan-1-yl]acetamide
CID 3333788
methyl 2-[[4-[2-(2,6-diethylanilino)-2-oxoethyl]-1,4-diazepane-1-carbothioyl]amino]acetate
CID 3729051
N-(2,6-diethylphenyl)-2-[4-[2-(1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]acetamide
CID 74229360
2-[4-[1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbonyl]-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide
CID 3872641
N-(2,6-diethylphenyl)-2-(4-formylpiperazin-1-yl)acetamide
CID 108995795
(2-chlorophenyl)methyl 4-[2-(2,6-dimethylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
CID 3559790
2-[4-[(2-chlorophenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 4983370
N-(2,6-diethylphenyl)-2-(4-hydroxypiperidin-1-yl)acetamide
CID 51171911

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The IUPAC name of 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide (CID 74224973) is 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide.
What is the SMILES notation for 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The canonical SMILES for 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is CCc1cccc(CC)c1NC(=O)CN1CCCN(C(=O)c2sccc2Cl)CC1.
What is the InChIKey of 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
The InChIKey is VTELNMWNOOQNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-3-16-7-5-8-17(4-2)20(16)24-19(27)15-25-10-6-11-26(13-12-25)22(28)21-18(23)9-14-29-21/h5,7-9,14H,3-4,6,10-13,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide?
2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide has a molecular weight of 434.01 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-(2,6-diethylphenyl)acetamide is sourced from PubChem (CID 74224973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).