3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide

C15H20N4O2S — CID 34927459

IUPAC3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
SMILESCC(=O)N1CCCN(CCC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C15H20N4O2S/c1-12(20)19-6-2-5-18(8-9-19)7-3-14(21)17-15-13(11-16)4-10-22-15/h4,10H,2-3,5-9H2,1H3,(H,17,21)
InChIKeyVTBPXFARFVFQOU-UHFFFAOYSA-N
MW320.42 g/mol
LogP1.50
Rot. Bonds4

About 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide

3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide (PubChem CID 34927459) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide.

Molecular Properties

Compound Name3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
PubChem CID34927459
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Name3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
SMILESCC(=O)N1CCCN(CCC(=O)Nc2sccc2C#N)CC1
InChIInChI=1S/C15H20N4O2S/c1-12(20)19-6-2-5-18(8-9-19)7-3-14(21)17-15-13(11-16)4-10-22-15/h4,10H,2-3,5-9H2,1H3,(H,17,21)
InChIKeyVTBPXFARFVFQOU-UHFFFAOYSA-N
XLogP1.50
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-acetylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 8904188
N-(3-cyanothiophen-2-yl)-3-(1,4-diazepan-1-yl)propanamide
CID 43340948
N-(3-cyanothiophen-2-yl)-3-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]propanamide
CID 32697229
3-(4-benzylpiperazin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 43001145
N-(3-cyanothiophen-2-yl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanamide
CID 24618088
N-(3-cyanothiophen-2-yl)-3-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 37375440
N-(3-cyanothiophen-2-yl)-3-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 18283787
N-(3-cyanothiophen-2-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propanamide
CID 8582805
N-(3-cyanothiophen-2-yl)-3-[3-(methylaminomethyl)piperidin-1-yl]propanamide
CID 61205508
N-(3-cyanothiophen-2-yl)-3-[3-(methylamino)pyrrolidin-1-yl]propanamide
CID 115300684
3-(4-amino-3-methylpiperidin-1-yl)-N-(3-cyanothiophen-2-yl)propanamide
CID 79867752
N-(3-cyanothiophen-2-yl)-3-[(3R)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]propanamide
CID 95602435

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide?
The IUPAC name of 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide (CID 34927459) is 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide.
What is the SMILES notation for 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide?
The canonical SMILES for 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide is CC(=O)N1CCCN(CCC(=O)Nc2sccc2C#N)CC1.
What is the InChIKey of 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide?
The InChIKey is VTBPXFARFVFQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-12(20)19-6-2-5-18(8-9-19)7-3-14(21)17-15-13(11-16)4-10-22-15/h4,10H,2-3,5-9H2,1H3,(H,17,21).
What are the key properties of 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide?
3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide has a molecular weight of 320.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-1,4-diazepan-1-yl)-N-(3-cyanothiophen-2-yl)propanamide is sourced from PubChem (CID 34927459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).