4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide

C16H26N4O2S — CID 94030978

IUPAC4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC[C@H](c2ccsc2)N(C)C)CC1
InChIInChI=1S/C16H26N4O2S/c1-13(21)19-6-4-7-20(9-8-19)16(22)17-11-15(18(2)3)14-5-10-23-12-14/h5,10,12,15H,4,6-9,11H2,1-3H3,(H,17,22)/t15-/m1/s1
InChIKeyGKZTVAPEVNIWQN-OAHLLOKOSA-N
MW338.48 g/mol
LogP1.61
Rot. Bonds4

About 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide

4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide (PubChem CID 94030978) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide
PubChem CID94030978
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide
SMILESCC(=O)N1CCCN(C(=O)NC[C@H](c2ccsc2)N(C)C)CC1
InChIInChI=1S/C16H26N4O2S/c1-13(21)19-6-4-7-20(9-8-19)16(22)17-11-15(18(2)3)14-5-10-23-12-14/h5,10,12,15H,4,6-9,11H2,1-3H3,(H,17,22)/t15-/m1/s1
InChIKeyGKZTVAPEVNIWQN-OAHLLOKOSA-N
XLogP1.61
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-1,4-diazepane-1-carboxamide
CID 94029999
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-1,3-dihydroisoindole-2-carboxamide;hydrochloride
CID 134307213
1-(1-acetylpiperidin-4-yl)-3-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161217
1-(1-acetylpiperidin-4-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 95161216
4-(4-acetylphenyl)-N-[(2R)-2-(diethylamino)-2-thiophen-3-ylethyl]piperazine-1-carboxamide
CID 38391003
(2S)-2-amino-N-[2-(dimethylamino)-2-thiophen-3-ylethyl]propanamide
CID 119850709
(3S)-3-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]piperidine-1,3-dicarboxamide
CID 94023540
1-N,4-N-bis[2-(dimethylamino)-2-thiophen-3-ylethyl]benzene-1,4-dicarboxamide
CID 46592184
N'-[2-(dimethylamino)-2-thiophen-3-ylethyl]-N-ethyloxamide
CID 16932111
N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 94030968
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-7-fluoro-3,4-dihydro-2H-quinoline-1-carboxamide
CID 134307210
N-[2-(diethylamino)-2-thiophen-3-ylethyl]-4-pyrazin-2-ylpiperazine-1-carboxamide
CID 47030817

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide (CID 94030978) is 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide is CC(=O)N1CCCN(C(=O)NC[C@H](c2ccsc2)N(C)C)CC1.
What is the InChIKey of 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide?
The InChIKey is GKZTVAPEVNIWQN-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-13(21)19-6-4-7-20(9-8-19)16(22)17-11-15(18(2)3)14-5-10-23-12-14/h5,10,12,15H,4,6-9,11H2,1-3H3,(H,17,22)/t15-/m1/s1.
What are the key properties of 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide?
4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 94030978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).