(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride

C21H29Cl2N3O2S — CID 70572876

IUPAC(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride
SMILESCN1CCN(C[C@@H]2C(=O)Nc3ccccc3S[C@@H]2c2ccccc2)CC1.Cl.Cl.O
InChIInChI=1S/C21H25N3OS.2ClH.H2O/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25;;;/h2-10,17,20H,11-15H2,1H3,(H,22,25);2*1H;1H2/t17-,20+;;;/m0.../s1
InChIKeyUNTSBKVIPFYOLM-MWWBQVGNSA-N
MW458.46 g/mol
LogP3.35
Rot. Bonds3

About (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride

(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride (PubChem CID 70572876) has the molecular formula C21H29Cl2N3O2S and a molecular weight of 458.46 g/mol. Its IUPAC name is (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride
PubChem CID70572876
Molecular FormulaC21H29Cl2N3O2S
Molecular Weight458.46 g/mol
Exact Mass457.14
IUPAC Name(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride
SMILESCN1CCN(C[C@@H]2C(=O)Nc3ccccc3S[C@@H]2c2ccccc2)CC1.Cl.Cl.O
InChIInChI=1S/C21H25N3OS.2ClH.H2O/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25;;;/h2-10,17,20H,11-15H2,1H3,(H,22,25);2*1H;1H2/t17-,20+;;;/m0.../s1
InChIKeyUNTSBKVIPFYOLM-MWWBQVGNSA-N
XLogP3.35
TPSA67.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride?
The IUPAC name of (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride (CID 70572876) is (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride.
What is the SMILES notation for (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride?
The canonical SMILES for (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride is CN1CCN(C[C@@H]2C(=O)Nc3ccccc3S[C@@H]2c2ccccc2)CC1.Cl.Cl.O.
What is the InChIKey of (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride?
The InChIKey is UNTSBKVIPFYOLM-MWWBQVGNSA-N. The full InChI is InChI=1S/C21H25N3OS.2ClH.H2O/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25;;;/h2-10,17,20H,11-15H2,1H3,(H,22,25);2*1H;1H2/t17-,20+;;;/m0.../s1.
What are the key properties of (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride?
(2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride has a molecular weight of 458.46 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one;hydrate;dihydrochloride is sourced from PubChem (CID 70572876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).