3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide

C22H22ClN3O2S — CID 23875939

IUPAC3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCNCC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClN3O2S/c1-14-7-8-15(22(28)26-11-4-9-24-10-12-26)13-17(14)25-21(27)20-19(23)16-5-2-3-6-18(16)29-20/h2-3,5-8,13,24H,4,9-12H2,1H3,(H,25,27)
InChIKeyIBRHHUHOHRJDKJ-UHFFFAOYSA-N
MW427.96 g/mol
LogP4.55
Rot. Bonds3

About 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 23875939) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID23875939
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(C(=O)N2CCCNCC2)cc1NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C22H22ClN3O2S/c1-14-7-8-15(22(28)26-11-4-9-24-10-12-26)13-17(14)25-21(27)20-19(23)16-5-2-3-6-18(16)29-20/h2-3,5-8,13,24H,4,9-12H2,1H3,(H,25,27)
InChIKeyIBRHHUHOHRJDKJ-UHFFFAOYSA-N
XLogP4.55
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-1-benzothiophene-2-carboxamide
CID 54858474
1-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-3-phenylurea
CID 119418250
N-[2-methyl-5-(piperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 119402734
3-chloro-N-[4-(1,4-diazepane-1-carbonyl)-2-methylphenyl]benzamide
CID 23885173
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
3-chloro-N-(3-chloro-2-piperidin-1-ylphenyl)-1-benzothiophene-2-carboxamide
CID 4643285
methyl 4-methyl-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 8565364
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
3-chloro-N-[(5-chloro-2-methylphenyl)carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4937654
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-2-methylphenyl]-1,2-benzothiazole-3-carboxamide
CID 53091485
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 17117860

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide (CID 23875939) is 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide is Cc1ccc(C(=O)N2CCCNCC2)cc1NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is IBRHHUHOHRJDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-14-7-8-15(22(28)26-11-4-9-24-10-12-26)13-17(14)25-21(27)20-19(23)16-5-2-3-6-18(16)29-20/h2-3,5-8,13,24H,4,9-12H2,1H3,(H,25,27).
What are the key properties of 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[5-(1,4-diazepane-1-carbonyl)-2-methylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 23875939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).