5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide

C19H23N3O2S — CID 136527442

IUPAC5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)c1cc(C(N)=O)cs1
InChIInChI=1S/C19H23N3O2S/c1-14-11-21(12-15-6-3-2-4-7-15)8-5-9-22(14)19(24)17-10-16(13-25-17)18(20)23/h2-4,6-7,10,13-14H,5,8-9,11-12H2,1H3,(H2,20,23)
InChIKeyRIZFRLSSKYUZDQ-UHFFFAOYSA-N
MW357.48 g/mol
LogP2.58
Rot. Bonds4

About 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide

5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide (PubChem CID 136527442) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide.

Molecular Properties

Compound Name5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
PubChem CID136527442
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide
SMILESCC1CN(Cc2ccccc2)CCCN1C(=O)c1cc(C(N)=O)cs1
InChIInChI=1S/C19H23N3O2S/c1-14-11-21(12-15-6-3-2-4-7-15)8-5-9-22(14)19(24)17-10-16(13-25-17)18(20)23/h2-4,6-7,10,13-14H,5,8-9,11-12H2,1H3,(H2,20,23)
InChIKeyRIZFRLSSKYUZDQ-UHFFFAOYSA-N
XLogP2.58
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 95635280
(4-benzyl-2-methyl-1,4-diazepan-1-yl)-[5-(hydroxymethyl)furan-3-yl]methanone
CID 126824447
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-2-oxo-N-phenylacetamide
CID 75467745
[(2S)-4-benzyl-2-methylpiperazin-1-yl]-phenylmethanone
CID 129363222
(4-benzyl-2-methylpiperazin-1-yl)-phenylmethanone
CID 10708948
5-[(5R)-9-benzyl-2,9-diazaspiro[4.5]decane-2-carbonyl]thiophene-3-carboxamide
CID 164631595
3-[(2R)-4-benzyl-2-methyl-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 95635367
[(2R)-4-benzyl-2-methyl-1,4-diazepan-1-yl]-(3-methylimidazol-4-yl)methanone
CID 100647026
5-[(2R)-2-phenacylpyrrolidine-1-carbonyl]thiophene-3-carboxamide
CID 97041948
4-(4-benzyl-2-methyl-1,4-diazepan-1-yl)-3-methyl-4-oxobutanenitrile
CID 126826712
2-(4-benzyl-2-methyl-1,4-diazepan-1-yl)acetic acid
CID 119137919
4-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1,4-diazepane-1-carboxamide
CID 127350004

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide?
The IUPAC name of 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide (CID 136527442) is 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide.
What is the SMILES notation for 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide?
The canonical SMILES for 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide is CC1CN(Cc2ccccc2)CCCN1C(=O)c1cc(C(N)=O)cs1.
What is the InChIKey of 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide?
The InChIKey is RIZFRLSSKYUZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-14-11-21(12-15-6-3-2-4-7-15)8-5-9-22(14)19(24)17-10-16(13-25-17)18(20)23/h2-4,6-7,10,13-14H,5,8-9,11-12H2,1H3,(H2,20,23).
What are the key properties of 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide?
5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzyl-2-methyl-1,4-diazepane-1-carbonyl)thiophene-3-carboxamide is sourced from PubChem (CID 136527442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).