1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

C20H31N3O3S2 — CID 95072058

IUPAC1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCCC[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)CC1
InChIInChI=1S/C20H31N3O3S2/c1-4-6-16(2)21-10-12-22(13-11-21)28(25,26)18-7-8-20-19(15-18)23(17(3)24)9-5-14-27-20/h7-8,15-16H,4-6,9-14H2,1-3H3/t16-/m0/s1
InChIKeyNWPBUYHUYHVXIJ-INIZCTEOSA-N
MW425.62 g/mol
LogP3.03
Rot. Bonds5

About 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone

1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (PubChem CID 95072058) has the molecular formula C20H31N3O3S2 and a molecular weight of 425.62 g/mol. Its IUPAC name is 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
PubChem CID95072058
Molecular FormulaC20H31N3O3S2
Molecular Weight425.62 g/mol
Exact Mass425.18
IUPAC Name1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
SMILESCCC[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)CC1
InChIInChI=1S/C20H31N3O3S2/c1-4-6-16(2)21-10-12-22(13-11-21)28(25,26)18-7-8-20-19(15-18)23(17(3)24)9-5-14-27-20/h7-8,15-16H,4-6,9-14H2,1-3H3/t16-/m0/s1
InChIKeyNWPBUYHUYHVXIJ-INIZCTEOSA-N
XLogP3.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.62
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[(5-acetyl-3,4-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]piperidine-4-carboxylate
CID 20947045
1-[7-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 53007414
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
1-[7-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 100891566
1-[6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283552
1-[6-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283565
1-[6-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283512
1-[6-(4-propan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113072690
5-acetyl-N-(3-ethylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083611
1-[6-(2-ethylpiperidin-1-yl)sulfonyl-2,3-dihydro-1,4-benzothiazin-4-yl]ethanone
CID 46283508
5-acetyl-N-(3-fluorophenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083558
5-acetyl-N-(2-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 53083587

Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The IUPAC name of 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone (CID 95072058) is 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone.
What is the SMILES notation for 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The canonical SMILES for 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is CCC[C@H](C)N1CCN(S(=O)(=O)c2ccc3c(c2)N(C(C)=O)CCCS3)CC1.
What is the InChIKey of 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
The InChIKey is NWPBUYHUYHVXIJ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H31N3O3S2/c1-4-6-16(2)21-10-12-22(13-11-21)28(25,26)18-7-8-20-19(15-18)23(17(3)24)9-5-14-27-20/h7-8,15-16H,4-6,9-14H2,1-3H3/t16-/m0/s1.
What are the key properties of 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone?
1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone has a molecular weight of 425.62 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[(2S)-pentan-2-yl]piperazin-1-yl]sulfonyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone is sourced from PubChem (CID 95072058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).