1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C22H29N5OS — CID 58266958

IUPAC1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(N2CCCN(CC(=O)N3CCCSc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C22H29N5OS/c1-17-15-21(24-18(2)23-17)26-10-5-9-25(12-13-26)16-22(28)27-11-6-14-29-20-8-4-3-7-19(20)27/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3
InChIKeyUPAKXUHNBZJELT-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.13
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 58266958) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID58266958
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCc1cc(N2CCCN(CC(=O)N3CCCSc4ccccc43)CC2)nc(C)n1
InChIInChI=1S/C22H29N5OS/c1-17-15-21(24-18(2)23-17)26-10-5-9-25(12-13-26)16-22(28)27-11-6-14-29-20-8-4-3-7-19(20)27/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3
InChIKeyUPAKXUHNBZJELT-UHFFFAOYSA-N
XLogP3.13
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone;ethane
CID 123957128
2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]acetic acid
CID 55118911
5-[[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl]-2,3-dihydro-1,5-benzothiazepin-4-one;ethane
CID 123690003
1-(azepan-1-yl)-2-[4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 154829879
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-N-(1-phenylbutyl)acetamide
CID 86868261
3-[2-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-5-methylimidazolidine-2,4-dione
CID 43024882
1-[2-[4-(2-ethyl-6-methylpyrimidin-4-yl)piperazin-1-yl]acetyl]pyrrolidin-2-one
CID 46957707
N-benzyl-N-cyclopropyl-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 86868293
3-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]propan-1-amine
CID 54939146
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)ethanone
CID 51088034
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-thiophen-2-ylethanone
CID 30933390

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 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) is 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is Cc1cc(N2CCCN(CC(=O)N3CCCSc4ccccc43)CC2)nc(C)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is UPAKXUHNBZJELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-17-15-21(24-18(2)23-17)26-10-5-9-25(12-13-26)16-22(28)27-11-6-14-29-20-8-4-3-7-19(20)27/h3-4,7-8,15H,5-6,9-14,16H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 411.58 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-[4-(2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 58266958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).