N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide

C14H19N3O3S — CID 62047445

IUPACN-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide
SMILESO=C1CCN(C(=O)CCCNC(=O)c2cccs2)CCN1
InChIInChI=1S/C14H19N3O3S/c18-12-5-8-17(9-7-15-12)13(19)4-1-6-16-14(20)11-3-2-10-21-11/h2-3,10H,1,4-9H2,(H,15,18)(H,16,20)
InChIKeyLJWCAGKQWWCWIF-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.61
Rot. Bonds5

About N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide

N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide (PubChem CID 62047445) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide
PubChem CID62047445
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC NameN-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide
SMILESO=C1CCN(C(=O)CCCNC(=O)c2cccs2)CCN1
InChIInChI=1S/C14H19N3O3S/c18-12-5-8-17(9-7-15-12)13(19)4-1-6-16-14(20)11-3-2-10-21-11/h2-3,10H,1,4-9H2,(H,15,18)(H,16,20)
InChIKeyLJWCAGKQWWCWIF-UHFFFAOYSA-N
XLogP0.61
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 55826913
N-[4-oxo-4-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)butyl]thiophene-2-carboxamide
CID 18138724
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
CID 51180610
2-[1-[4-(thiophene-2-carbonylamino)butanoyl]azetidin-3-yl]acetic acid
CID 64605815
N-[4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 115775139
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 51180374
N-(3-piperazin-1-ylpropyl)thiophene-2-carboxamide;hydrochloride
CID 119391130
N-[4-[(3R)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 97012914
4-(thiophene-2-carbonylamino)butanoic acid
CID 3149370
N-[4-oxo-4-[3-(2-oxoimidazolidin-1-yl)anilino]butyl]thiophene-2-carboxamide
CID 55719816
N-[3-oxo-3-(3-piperazin-1-ylpropylamino)propyl]thiophene-2-carboxamide;hydrochloride
CID 119393805
1-(2-oxo-2-thiophen-2-ylethyl)-1,4-diazepan-5-one
CID 63002735

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide (CID 62047445) is N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide is O=C1CCN(C(=O)CCCNC(=O)c2cccs2)CCN1.
What is the InChIKey of N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide?
The InChIKey is LJWCAGKQWWCWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c18-12-5-8-17(9-7-15-12)13(19)4-1-6-16-14(20)11-3-2-10-21-11/h2-3,10H,1,4-9H2,(H,15,18)(H,16,20).
What are the key properties of N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide?
N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butyl]thiophene-2-carboxamide is sourced from PubChem (CID 62047445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).