2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide

C19H25N3OS — CID 3418350

IUPAC2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide
SMILESCc1ccsc1CN1CCCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C19H25N3OS/c1-16-8-13-24-18(16)14-21-9-5-10-22(12-11-21)15-19(23)20-17-6-3-2-4-7-17/h2-4,6-8,13H,5,9-12,14-15H2,1H3,(H,20,23)
InChIKeyIAJBVGYMYUWDCM-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.20
Rot. Bonds5

About 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide

2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide (PubChem CID 3418350) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide
PubChem CID3418350
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide
SMILESCc1ccsc1CN1CCCN(CC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C19H25N3OS/c1-16-8-13-24-18(16)14-21-9-5-10-22(12-11-21)15-19(23)20-17-6-3-2-4-7-17/h2-4,6-8,13H,5,9-12,14-15H2,1H3,(H,20,23)
InChIKeyIAJBVGYMYUWDCM-UHFFFAOYSA-N
XLogP3.20
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-benzyl-1,4-diazepan-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 16608497
1-[4-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl]-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone
CID 176882445
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
2-(4-benzyl-1,4-diazepan-1-yl)-N-(3-fluorophenyl)acetamide
CID 16618233
4-[[4-(2-anilino-2-oxoethyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 31694826
2-[4-[2-(4-benzylpiperazin-1-yl)acetyl]piperazin-1-yl]-N-phenylacetamide
CID 30863583
2-[4-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]piperazin-1-yl]-N-phenylacetamide
CID 31691698
1-[(6-methyl-2-pyridinyl)methyl]-4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepane
CID 3867256
N-(4-methylphenyl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22194960
3-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]propanoic acid
CID 43397416
4-[[2-[4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]acetyl]amino]benzamide
CID 30485988
2-(4-benzyl-1,4-diazepan-1-yl)-N-(4-sulfamoylphenyl)acetamide
CID 16608527

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide (CID 3418350) is 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide is Cc1ccsc1CN1CCCN(CC(=O)Nc2ccccc2)CC1.
What is the InChIKey of 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
The InChIKey is IAJBVGYMYUWDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-16-8-13-24-18(16)14-21-9-5-10-22(12-11-21)15-19(23)20-17-6-3-2-4-7-17/h2-4,6-8,13H,5,9-12,14-15H2,1H3,(H,20,23).
What are the key properties of 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide?
2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide has a molecular weight of 343.50 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methylthiophen-2-yl)methyl]-1,4-diazepan-1-yl]-N-phenylacetamide is sourced from PubChem (CID 3418350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).