4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide

C22H30N4O2S — CID 4521959

IUPAC4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)NCCc2cccs2)CC1)NCCc1ccccc1
InChIInChI=1S/C22H30N4O2S/c27-21(23-11-9-19-6-2-1-3-7-19)18-25-13-5-14-26(16-15-25)22(28)24-12-10-20-8-4-17-29-20/h1-4,6-8,17H,5,9-16,18H2,(H,23,27)(H,24,28)
InChIKeyATAXWBKEUDNINP-UHFFFAOYSA-N
MW414.58 g/mol
LogP2.37
Rot. Bonds8

About 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide

4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide (PubChem CID 4521959) has the molecular formula C22H30N4O2S and a molecular weight of 414.58 g/mol. Its IUPAC name is 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
PubChem CID4521959
Molecular FormulaC22H30N4O2S
Molecular Weight414.58 g/mol
Exact Mass414.21
IUPAC Name4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
SMILESO=C(CN1CCCN(C(=O)NCCc2cccs2)CC1)NCCc1ccccc1
InChIInChI=1S/C22H30N4O2S/c27-21(23-11-9-19-6-2-1-3-7-19)18-25-13-5-14-26(16-15-25)22(28)24-12-10-20-8-4-17-29-20/h1-4,6-8,17H,5,9-16,18H2,(H,23,27)(H,24,28)
InChIKeyATAXWBKEUDNINP-UHFFFAOYSA-N
XLogP2.37
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.58
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-oxo-2-piperidin-1-ylethyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 86912732
2-(4-acetyl-1,4-diazepan-1-yl)-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 27133290
N-(3-phenylpropyl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]acetamide
CID 8720581
3-[4-(2-thiophen-2-ylethylcarbamoyl)piperazin-1-yl]propanoic acid
CID 61190024
2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 26516446
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 18088940
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 78835231
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide
CID 3834876
4-(furan-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 3830233
4-(thiophene-2-carbonyl)-N-(2-thiophen-2-ylethyl)piperazine-1-carboxamide
CID 121496273
N-[2-(3-fluorophenyl)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 35998814
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9026865

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide (CID 4521959) is 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide is O=C(CN1CCCN(C(=O)NCCc2cccs2)CC1)NCCc1ccccc1.
What is the InChIKey of 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ATAXWBKEUDNINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S/c27-21(23-11-9-19-6-2-1-3-7-19)18-25-13-5-14-26(16-15-25)22(28)24-12-10-20-8-4-17-29-20/h1-4,6-8,17H,5,9-16,18H2,(H,23,27)(H,24,28).
What are the key properties of 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide?
4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 414.58 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2-phenylethylamino)ethyl]-N-(2-thiophen-2-ylethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 4521959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).