2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

C14H21N3O2S — CID 94083760

IUPAC2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccsc1
InChIInChI=1S/C14H21N3O2S/c1-17(8-11-5-7-20-10-11)9-13(18)16-12-4-2-3-6-15-14(12)19/h5,7,10,12H,2-4,6,8-9H2,1H3,(H,15,19)(H,16,18)/t12-/m0/s1
InChIKeyAVCXULNLUJYQST-LBPRGKRZSA-N
MW295.41 g/mol
LogP0.96
Rot. Bonds5

About 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide

2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (PubChem CID 94083760) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.

Molecular Properties

Compound Name2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
PubChem CID94083760
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
SMILESCN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccsc1
InChIInChI=1S/C14H21N3O2S/c1-17(8-11-5-7-20-10-11)9-13(18)16-12-4-2-3-6-15-14(12)19/h5,7,10,12H,2-4,6,8-9H2,1H3,(H,15,19)(H,16,18)/t12-/m0/s1
InChIKeyAVCXULNLUJYQST-LBPRGKRZSA-N
XLogP0.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(methyl)amino]-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 94162151
2-[(2,4-difluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94084776
1-[2-(dimethylamino)ethyl]-3-[(3R)-2-oxopiperidin-3-yl]-1-(thiophen-3-ylmethyl)urea
CID 125436471
1-(2-oxoazepan-3-yl)-3-(2-thiophen-3-ylethyl)urea
CID 47248756
3-(1-thiophen-3-ylpropan-2-ylamino)azepan-2-one
CID 54953284
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94081838
2-(2-methyl-N-methylsulfonylanilino)-N-(2-oxoazepan-3-yl)acetamide
CID 55683241
1-benzyl-1-methyl-3-(2-oxoazepan-3-yl)urea
CID 47248762
N-(2-cyclopentylpyrazol-3-yl)-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 9437889
2-(N-methyl-2-phenoxyanilino)-N-[(3R)-2-oxoazepan-3-yl]acetamide
CID 96998148
2-(3,4-dimethoxy-N-methylanilino)-N-[(3S)-2-oxoazepan-3-yl]acetamide
CID 94819772
N-(1-adamantyl)-2-[methyl(thiophen-3-ylmethyl)amino]acetamide
CID 9054385

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The IUPAC name of 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide (CID 94083760) is 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide.
What is the SMILES notation for 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The canonical SMILES for 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is CN(CC(=O)N[C@H]1CCCCNC1=O)Cc1ccsc1.
What is the InChIKey of 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
The InChIKey is AVCXULNLUJYQST-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-17(8-11-5-7-20-10-11)9-13(18)16-12-4-2-3-6-15-14(12)19/h5,7,10,12H,2-4,6,8-9H2,1H3,(H,15,19)(H,16,18)/t12-/m0/s1.
What are the key properties of 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide?
2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide has a molecular weight of 295.41 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(thiophen-3-ylmethyl)amino]-N-[(3S)-2-oxoazepan-3-yl]acetamide is sourced from PubChem (CID 94083760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).