N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C22H27N3O2S — CID 3088232

IUPACN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C22H27N3O2S/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22/h1-8,22,26H,9-16H2,(H,23,27)
InChIKeyBVNGMAWKOXLKOM-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.11
Rot. Bonds5

About N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 3088232) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID3088232
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C22H27N3O2S/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22/h1-8,22,26H,9-16H2,(H,23,27)
InChIKeyBVNGMAWKOXLKOM-UHFFFAOYSA-N
XLogP2.11
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Glycine, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-
CID 3088223
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-cyclohexylpiperazin-1-yl)butanamide
CID 14879755
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
CID 14879761
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzylpiperazin-1-yl)butanamide
CID 14879764
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(2-phenylethyl)piperazin-1-yl]butanamide
CID 14879767
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methylphenyl)sulfanylacetamide
CID 4791442
Urea, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-N'-(2-hydroxyethyl)-
CID 3058253
Acetamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088225
Propanamide, 2-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)amino)-
CID 3088226
Acetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-2-(dimethylamino)-, monohydrochloride
CID 3088227
4-Morpholineacetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, monohydrochloride
CID 3088229
1-Piperazineacetamide, N-((6,11-dihydrodibenzo(b,e)thiepin-11-yl)methyl)-4-methyl-, dihydrochloride, hydrate
CID 3088233

Frequently Asked Questions

What is the IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 3088232) is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(CCO)CC1)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is BVNGMAWKOXLKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22/h1-8,22,26H,9-16H2,(H,23,27).
What are the key properties of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 397.54 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 3088232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).