1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H33N5O2S2 — CID 42413133

IUPAC1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCN(C(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2S1
InChIInChI=1S/C24H33N5O2S2/c1-18-11-14-28(20-9-3-4-10-21(20)33-18)22(30)17-32-24-26-25-23(27-12-5-2-6-13-27)29(24)16-19-8-7-15-31-19/h3-4,9-10,18-19H,2,5-8,11-17H2,1H3/t18-,19-/m1/s1
InChIKeyQJVSMEKTDKBYDK-RTBURBONSA-N
MW487.70 g/mol
LogP4.46
Rot. Bonds6

About 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 42413133) has the molecular formula C24H33N5O2S2 and a molecular weight of 487.70 g/mol. Its IUPAC name is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID42413133
Molecular FormulaC24H33N5O2S2
Molecular Weight487.70 g/mol
Exact Mass487.21
IUPAC Name1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESC[C@@H]1CCN(C(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2S1
InChIInChI=1S/C24H33N5O2S2/c1-18-11-14-28(20-9-3-4-10-21(20)33-18)22(30)17-32-24-26-25-23(27-12-5-2-6-13-27)29(24)16-19-8-7-15-31-19/h3-4,9-10,18-19H,2,5-8,11-17H2,1H3/t18-,19-/m1/s1
InChIKeyQJVSMEKTDKBYDK-RTBURBONSA-N
XLogP4.46
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.70
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]imidazol-2-yl]sulfanyl-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 30010969
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-(2-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41207816
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)ethanone
CID 7876748
2-[[4-(oxolan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 17431880
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-(3-methylphenyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40968657
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-(oxolan-2-yl)acetate
CID 56808989
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 9461298
2-[[5-cyclopropyl-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 1457449
2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 24591615
1-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-(1-propan-2-yltetrazol-5-yl)sulfanylethanone
CID 51245329
N-(1-naphthalen-1-ylethyl)-2-[[4-(oxolan-2-ylmethyl)-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24591620
1-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
CID 7474265

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 42413133) is 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is C[C@@H]1CCN(C(=O)CSc2nnc(N3CCCCC3)n2C[C@H]2CCCO2)c2ccccc2S1.
What is the InChIKey of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is QJVSMEKTDKBYDK-RTBURBONSA-N. The full InChI is InChI=1S/C24H33N5O2S2/c1-18-11-14-28(20-9-3-4-10-21(20)33-18)22(30)17-32-24-26-25-23(27-12-5-2-6-13-27)29(24)16-19-8-7-15-31-19/h3-4,9-10,18-19H,2,5-8,11-17H2,1H3/t18-,19-/m1/s1.
What are the key properties of 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 487.70 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-[[4-[[(2R)-oxolan-2-yl]methyl]-5-piperidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 42413133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).