[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone

C24H30N4O2S — CID 110260073

IUPAC[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1sc2ccccc2c1CC1CCCCCN1Cc1ncc[nH]1)N1CCOCC1
InChIInChI=1S/C24H30N4O2S/c29-24(27-12-14-30-15-13-27)23-20(19-7-3-4-8-21(19)31-23)16-18-6-2-1-5-11-28(18)17-22-25-9-10-26-22/h3-4,7-10,18H,1-2,5-6,11-17H2,(H,25,26)
InChIKeyYGYWJDNGOVXJJC-UHFFFAOYSA-N
MW438.60 g/mol
LogP4.08
Rot. Bonds5

About [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone

[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone (PubChem CID 110260073) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
PubChem CID110260073
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC Name[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
SMILESO=C(c1sc2ccccc2c1CC1CCCCCN1Cc1ncc[nH]1)N1CCOCC1
InChIInChI=1S/C24H30N4O2S/c29-24(27-12-14-30-15-13-27)23-20(19-7-3-4-8-21(19)31-23)16-18-6-2-1-5-11-28(18)17-22-25-9-10-26-22/h3-4,7-10,18H,1-2,5-6,11-17H2,(H,25,26)
InChIKeyYGYWJDNGOVXJJC-UHFFFAOYSA-N
XLogP4.08
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

morpholin-4-yl-[3-[[(2R)-1-(pyridin-3-ylmethyl)piperidin-2-yl]methyl]-1-benzothiophen-2-yl]methanone
CID 95839959
morpholin-4-yl-[3-[[(2R)-1-pyrimidin-2-ylpiperidin-2-yl]methyl]-1-benzothiophen-2-yl]methanone
CID 95830655
3-[[(2R)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830393
3-[[(2S)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 95830392
N-(2-hydroxyethyl)-N-methyl-3-[[(2S)-1-(pyridin-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophene-2-carboxamide
CID 95839978
1-[(2R)-2-[[2-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-benzothiophen-3-yl]methyl]azepan-1-yl]ethanone
CID 95830890
(3-hydroxy-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 94036706
3-[(2-ethylpiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43266639
3-[[(2R)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]methyl]-N-(2-hydroxyethyl)-1-benzothiophene-2-carboxamide
CID 95830643
morpholin-4-yl-[3-(1-pyrimidin-2-ylpyrrolidin-3-yl)-1-benzothiophen-2-yl]methanone
CID 110251132
(3-chloro-1-benzothiophen-2-yl)-morpholin-4-ylmethanone
CID 748154
[3-[(2S)-4-(cyclohexylmethyl)morpholin-2-yl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone
CID 92619571

Frequently Asked Questions

What is the IUPAC name of [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone (CID 110260073) is [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone is O=C(c1sc2ccccc2c1CC1CCCCCN1Cc1ncc[nH]1)N1CCOCC1.
What is the InChIKey of [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
The InChIKey is YGYWJDNGOVXJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c29-24(27-12-14-30-15-13-27)23-20(19-7-3-4-8-21(19)31-23)16-18-6-2-1-5-11-28(18)17-22-25-9-10-26-22/h3-4,7-10,18H,1-2,5-6,11-17H2,(H,25,26).
What are the key properties of [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone?
[3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone has a molecular weight of 438.60 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(1H-imidazol-2-ylmethyl)azepan-2-yl]methyl]-1-benzothiophen-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 110260073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).