1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C16H20N2O2S — CID 63308320

IUPAC1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCCN(CCO)CC1
InChIInChI=1S/C16H20N2O2S/c19-11-10-17-6-3-7-18(9-8-17)16(20)15-12-13-4-1-2-5-14(13)21-15/h1-2,4-5,12,19H,3,6-11H2
InChIKeyGYIKYMPCZVWLIQ-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.04
Rot. Bonds3

About 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 63308320) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID63308320
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCCN(CCO)CC1
InChIInChI=1S/C16H20N2O2S/c19-11-10-17-6-3-7-18(9-8-17)16(20)15-12-13-4-1-2-5-14(13)21-15/h1-2,4-5,12,19H,3,6-11H2
InChIKeyGYIKYMPCZVWLIQ-UHFFFAOYSA-N
XLogP2.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzothiophen-2-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336725
1-benzothiophen-2-yl-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 80660821
(5-amino-1-benzothiophen-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 61093044
1-benzothiophen-2-yl-[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 3853391
[4-(2-amino-2-methylpropyl)piperazin-1-yl]-(1-benzothiophen-2-yl)methanone;hydrochloride
CID 120858098
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 63308450
1-benzothiophen-2-yl-(4-phenylpiperazin-1-yl)methanone
CID 7578142
4-(1-benzothiophene-2-carbonyl)piperazine-1-sulfonamide
CID 61407080
[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 114031253
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
1-benzothiophen-2-yl-(4-hydroxypiperidin-1-yl)methanone
CID 43393418
[4-[(2-amino-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-(1-benzothiophen-2-yl)methanone
CID 120905600

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 63308320) is 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCCN(CCO)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is GYIKYMPCZVWLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-11-10-17-6-3-7-18(9-8-17)16(20)15-12-13-4-1-2-5-14(13)21-15/h1-2,4-5,12,19H,3,6-11H2.
What are the key properties of 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 304.41 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 63308320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).