5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane

C22H31N5OS — CID 123690003

IUPAC5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane
SMILESCC.Cc1cc(N2CCN(CN3C(=O)CCSc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C20H25N5OS.C2H6/c1-15-13-19(22-16(2)21-15)24-10-8-23(9-11-24)14-25-17-5-3-4-6-18(17)27-12-7-20(25)26;1-2/h3-6,13H,7-12,14H2,1-2H3;1-2H3
InChIKeyUGVSSBWWCLTDSM-UHFFFAOYSA-N
MW413.59 g/mol
LogP3.73
Rot. Bonds3

About 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane

5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane (PubChem CID 123690003) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane.

Molecular Properties

Compound Name5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane
PubChem CID123690003
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane
SMILESCC.Cc1cc(N2CCN(CN3C(=O)CCSc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C20H25N5OS.C2H6/c1-15-13-19(22-16(2)21-15)24-10-8-23(9-11-24)14-25-17-5-3-4-6-18(17)27-12-7-20(25)26;1-2/h3-6,13H,7-12,14H2,1-2H3;1-2H3
InChIKeyUGVSSBWWCLTDSM-UHFFFAOYSA-N
XLogP3.73
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 58266957
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 58266958
1-[[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-3,4,5,6,7,8-hexahydroquinolin-2-one;1-[[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]methyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione;1-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-3,4,5,6,7,8-hexahydroquinolin-2-one;1-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-4,6,7,8-tetrahydro-3H-quinoline-2,5-dione
CID 157119734
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
CID 123957128
5-[2-(dimethylamino)ethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 70535026
2,4-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine;hydrochloride
CID 16805641
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)acetohydrazide
CID 23057172
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylbutyl)acetamide
CID 86868261
5-(piperidin-3-ylmethyl)-2,3-dihydro-1,5-benzothiazepin-4-one
CID 84617917
5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2,3-dihydro-1,5-benzothiazepin-4-one
CID 6620021
N-benzyl-N-cyclopropyl-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 86868293

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane?
The IUPAC name of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane (CID 123690003) is 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane.
What is the SMILES notation for 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane?
The canonical SMILES for 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane is CC.Cc1cc(N2CCN(CN3C(=O)CCSc4ccccc43)CC2)nc(C)n1.
What is the InChIKey of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane?
The InChIKey is UGVSSBWWCLTDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5OS.C2H6/c1-15-13-19(22-16(2)21-15)24-10-8-23(9-11-24)14-25-17-5-3-4-6-18(17)27-12-7-20(25)26;1-2/h3-6,13H,7-12,14H2,1-2H3;1-2H3.
What are the key properties of 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane?
5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane has a molecular weight of 413.59 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane is sourced from PubChem (CID 123690003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).