1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone

C21H24N2O2S — CID 70743799

IUPAC1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCCN(C3Cc4ccccc4C3)CC2)cs1
InChIInChI=1S/C21H24N2O2S/c1-15(24)20-13-18(14-26-20)21(25)23-8-4-7-22(9-10-23)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,13-14,19H,4,7-12H2,1H3
InChIKeyBKPWUBXLTBMQIL-UHFFFAOYSA-N
MW368.50 g/mol
LogP3.27
Rot. Bonds3

About 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone

1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 70743799) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID70743799
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1cc(C(=O)N2CCCN(C3Cc4ccccc4C3)CC2)cs1
InChIInChI=1S/C21H24N2O2S/c1-15(24)20-13-18(14-26-20)21(25)23-8-4-7-22(9-10-23)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,13-14,19H,4,7-12H2,1H3
InChIKeyBKPWUBXLTBMQIL-UHFFFAOYSA-N
XLogP3.27
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone with MolForge

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Related Compounds

[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 90652516
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinoxalin-6-ylmethanone
CID 91836378
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-quinolin-6-ylmethanone
CID 70774943
1-[4-(5-acetylthiophene-3-carbonyl)-1,4-diazepan-1-yl]-2-thiophen-3-ylethanone
CID 137343954
(2-amino-1,3-thiazol-4-yl)-[4-(2,3-dihydro-1H-inden-2-yl)piperazin-1-yl]methanone
CID 118774810
1-[4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)thiophen-2-yl]ethanone
CID 72917736
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-(6-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 70716580
(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]methanone
CID 131928639
4-[(3R)-1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97197017
1-[4-[(3R)-3-(hydroxymethyl)-3-(2-phenylethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 25479654
[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-imidazo[1,2-a]pyrimidin-2-ylmethanone
CID 118777555
1-[4-[(3S)-3-(methylsulfanylmethyl)piperidine-1-carbonyl]thiophen-2-yl]ethanone
CID 97444747

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone (CID 70743799) is 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1cc(C(=O)N2CCCN(C3Cc4ccccc4C3)CC2)cs1.
What is the InChIKey of 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is BKPWUBXLTBMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-15(24)20-13-18(14-26-20)21(25)23-8-4-7-22(9-10-23)19-11-16-5-2-3-6-17(16)12-19/h2-3,5-6,13-14,19H,4,7-12H2,1H3.
What are the key properties of 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone?
1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 368.50 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepane-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 70743799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).