5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride

C20H23ClN4O3S — CID 75488751

IUPAC5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride
SMILESCl.O=C(CN1C(=O)c2ccccc2Sc2ncccc21)N1CCN(CCO)CC1
InChIInChI=1S/C20H22N4O3S.ClH/c25-13-12-22-8-10-23(11-9-22)18(26)14-24-16-5-3-7-21-19(16)28-17-6-2-1-4-15(17)20(24)27;/h1-7,25H,8-14H2;1H
InChIKeyNFJMNXDUMGUXJZ-UHFFFAOYSA-N
MW434.95 g/mol
LogP1.75
Rot. Bonds4

About 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride

5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride (PubChem CID 75488751) has the molecular formula C20H23ClN4O3S and a molecular weight of 434.95 g/mol. Its IUPAC name is 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride.

Molecular Properties

Compound Name5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride
PubChem CID75488751
Molecular FormulaC20H23ClN4O3S
Molecular Weight434.95 g/mol
Exact Mass434.12
IUPAC Name5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride
SMILESCl.O=C(CN1C(=O)c2ccccc2Sc2ncccc21)N1CCN(CCO)CC1
InChIInChI=1S/C20H22N4O3S.ClH/c25-13-12-22-8-10-23(11-9-22)18(26)14-24-16-5-3-7-21-19(16)28-17-6-2-1-4-15(17)20(24)27;/h1-7,25H,8-14H2;1H
InChIKeyNFJMNXDUMGUXJZ-UHFFFAOYSA-N
XLogP1.75
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride with MolForge

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Related Compounds

N-(3-hydroxypropyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 75490856
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
N-benzyl-3-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)propanamide
CID 6625355
N-(2,5-difluorophenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553310
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 46341041
N-(2-methoxyphenyl)-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553320
N-[(4-methylphenyl)methyl]-2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetamide
CID 22553290
2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)-N-[3-(4-propylpiperazin-1-yl)propyl]acetamide
CID 46341046
6-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]pyrido[2,3-b][1,5]benzothiazepin-5-one
CID 46341136
ethyl 4-[[2-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)acetyl]amino]benzoate
CID 22553296
N-cyclopropyl-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
CID 46341018
N-(2-ethylphenyl)-4-(6-oxopyrido[2,3-b][1,4]benzothiazepin-5-yl)butanamide
CID 22553344

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride?
The IUPAC name of 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride (CID 75488751) is 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride.
What is the SMILES notation for 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride?
The canonical SMILES for 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride is Cl.O=C(CN1C(=O)c2ccccc2Sc2ncccc21)N1CCN(CCO)CC1.
What is the InChIKey of 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride?
The InChIKey is NFJMNXDUMGUXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S.ClH/c25-13-12-22-8-10-23(11-9-22)18(26)14-24-16-5-3-7-21-19(16)28-17-6-2-1-4-15(17)20(24)27;/h1-7,25H,8-14H2;1H.
What are the key properties of 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride?
5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride has a molecular weight of 434.95 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethyl]pyrido[2,3-b][1,4]benzothiazepin-6-one;hydrochloride is sourced from PubChem (CID 75488751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).