N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide

C18H21N3O2S — CID 78804920

IUPACN-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCN1CCCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1
InChIInChI=1S/C18H21N3O2S/c1-20-8-4-9-21(11-10-20)18(23)14-5-2-6-15(13-14)19-17(22)16-7-3-12-24-16/h2-3,5-7,12-13H,4,8-11H2,1H3,(H,19,22)
InChIKeyCPJJXFOSSMYYPP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.78
Rot. Bonds3

About N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide

N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide (PubChem CID 78804920) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
PubChem CID78804920
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide
SMILESCN1CCCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1
InChIInChI=1S/C18H21N3O2S/c1-20-8-4-9-21(11-10-20)18(23)14-5-2-6-15(13-14)19-17(22)16-7-3-12-24-16/h2-3,5-7,12-13H,4,8-11H2,1H3,(H,19,22)
InChIKeyCPJJXFOSSMYYPP-UHFFFAOYSA-N
XLogP2.78
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 46532752
N-[3-[4-(methylamino)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119563326
N-[3-(3-aminopiperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 119381021
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 8732814
N-[3-[4-(ethylaminomethyl)piperidine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 119647658
N-[3-[4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 30711252
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
N-[3-[4-(2,4-dimethylphenyl)sulfonylpiperazine-1-carbonyl]phenyl]thiophene-2-carboxamide
CID 27231517
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
N-(3-acetamidophenyl)-3-(4-methylpiperazine-1-carbonyl)benzamide
CID 109053601
2-chloro-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157840
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 7888808

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide (CID 78804920) is N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide is CN1CCCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1.
What is the InChIKey of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is CPJJXFOSSMYYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c1-20-8-4-9-21(11-10-20)18(23)14-5-2-6-15(13-14)19-17(22)16-7-3-12-24-16/h2-3,5-7,12-13H,4,8-11H2,1H3,(H,19,22).
What are the key properties of N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide?
N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 78804920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).