N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide

C17H19N3O2S — CID 119415438

IUPACN-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCNCC1)c1cccs1
InChIInChI=1S/C17H19N3O2S/c21-16(15-7-3-12-23-15)19-14-6-2-1-5-13(14)17(22)20-10-4-8-18-9-11-20/h1-3,5-7,12,18H,4,8-11H2,(H,19,21)
InChIKeyDXPTUNNPAHJJNL-UHFFFAOYSA-N
MW329.43 g/mol
LogP2.44
Rot. Bonds3

About N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide

N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide (PubChem CID 119415438) has the molecular formula C17H19N3O2S and a molecular weight of 329.43 g/mol. Its IUPAC name is N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
PubChem CID119415438
Molecular FormulaC17H19N3O2S
Molecular Weight329.43 g/mol
Exact Mass329.12
IUPAC NameN-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccccc1C(=O)N1CCCNCC1)c1cccs1
InChIInChI=1S/C17H19N3O2S/c21-16(15-7-3-12-23-15)19-14-6-2-1-5-13(14)17(22)20-10-4-8-18-9-11-20/h1-3,5-7,12,18H,4,8-11H2,(H,19,21)
InChIKeyDXPTUNNPAHJJNL-UHFFFAOYSA-N
XLogP2.44
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)phenyl]thiophene-2-carboxamide
CID 56518765
N-[2-(4-benzhydrylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 4948035
N-[2-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]thiophene-2-carboxamide
CID 119636218
N-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 43048910
N-[5-chloro-2-(pyrrolidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 51147954
N-[5-chloro-2-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 8868793
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4933178
N-[2-[4-[cyclohexyl(methyl)sulfamoyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 55599260
N-[2-[4-[(2-chloro-6-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 46536303
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
ethane;piperazin-1-yl(thiophen-2-yl)methanone
CID 142187928
N-[2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 120806601

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide (CID 119415438) is N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccccc1C(=O)N1CCCNCC1)c1cccs1.
What is the InChIKey of N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is DXPTUNNPAHJJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S/c21-16(15-7-3-12-23-15)19-14-6-2-1-5-13(14)17(22)20-10-4-8-18-9-11-20/h1-3,5-7,12,18H,4,8-11H2,(H,19,21).
What are the key properties of N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 329.43 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 119415438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).