[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C23H29NO4S — CID 42891836

IUPAC[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c2ccccc2S1
InChIInChI=1S/C23H29NO4S/c1-15-6-7-24(18-4-2-3-5-19(18)29-15)20(25)13-28-21(26)22-9-16-8-17(10-22)12-23(27,11-16)14-22/h2-5,15-17,27H,6-14H2,1H3
InChIKeyCKPPZTVWXZYQBP-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.78
Rot. Bonds3

About [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 42891836) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
PubChem CID42891836
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
SMILESCC1CCN(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c2ccccc2S1
InChIInChI=1S/C23H29NO4S/c1-15-6-7-24(18-4-2-3-5-19(18)29-15)20(25)13-28-21(26)22-9-16-8-17(10-22)12-23(27,11-16)14-22/h2-5,15-17,27H,6-14H2,1H3
InChIKeyCKPPZTVWXZYQBP-UHFFFAOYSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 42891836) is [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CC1CCN(C(=O)COC(=O)C23CC4CC(CC(O)(C4)C2)C3)c2ccccc2S1.
What is the InChIKey of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
The InChIKey is CKPPZTVWXZYQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4S/c1-15-6-7-24(18-4-2-3-5-19(18)29-15)20(25)13-28-21(26)22-9-16-8-17(10-22)12-23(27,11-16)14-22/h2-5,15-17,27H,6-14H2,1H3.
What are the key properties of [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 415.56 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 42891836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).