2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

C25H25N3O3S — CID 16756126

IUPAC2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESO=C(O)C(O)c1ccccc1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S.C8H8O3/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;9-7(8(10)11)6-4-2-1-3-5-6/h1-8,18H,9-12H2;1-5,7,9H,(H,10,11)
InChIKeyADNXJZMHACHVEJ-UHFFFAOYSA-N
MW447.56 g/mol
LogP3.94
Rot. Bonds2

About 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine

2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (PubChem CID 16756126) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.

Molecular Properties

Compound Name2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
PubChem CID16756126
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
SMILESO=C(O)C(O)c1ccccc1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2
InChIInChI=1S/C17H17N3S.C8H8O3/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;9-7(8(10)11)6-4-2-1-3-5-6/h1-8,18H,9-12H2;1-5,7,9H,(H,10,11)
InChIKeyADNXJZMHACHVEJ-UHFFFAOYSA-N
XLogP3.94
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanol;2-bromoethanol;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 159057395
2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;2,3-dihydroxybutanedioic acid
CID 24748386
4-chloro-6-piperazin-1-ylbenzo[b][1,4]benzothiazepine
CID 91439010
6-[4-[(Z)-but-2-en-2-yl]piperazin-1-yl]benzo[b][1,4]benzothiazepine
CID 68537476
bis(5H-benzo[b][1,4]benzothiazepin-6-one);2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethanol;methane;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine;2-(2-piperazin-1-ylethoxy)ethanol
CID 162224009
2-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123386151
2-[2-[4-[2-[2-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethoxy]ethyl]piperazin-1-yl]ethoxy]ethanol
CID 125344076
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-di(propan-2-yl)imidazolidine-2,4-dione
CID 71151764
3-[4-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)butyl]-5,5-dicyclopropylimidazolidine-2,4-dione
CID 71151935
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 71151836
3-[3-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)propyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 71151787
2-[2-(4-benzo[b][1,4]benzothiazepin-6-yl-2,2,6,6-tetradeuteriopiperazin-1-yl)ethoxy]ethanol
CID 45254090

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The IUPAC name of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine (CID 16756126) is 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine.
What is the SMILES notation for 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The canonical SMILES for 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is O=C(O)C(O)c1ccccc1.c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1S2.
What is the InChIKey of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
The InChIKey is ADNXJZMHACHVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3S.C8H8O3/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15;9-7(8(10)11)6-4-2-1-3-5-6/h1-8,18H,9-12H2;1-5,7,9H,(H,10,11).
What are the key properties of 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine?
2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine has a molecular weight of 447.56 g/mol, XLogP of 3.94, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phenylacetic acid;6-piperazin-1-ylbenzo[b][1,4]benzothiazepine is sourced from PubChem (CID 16756126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).