N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C34H33ClN4O2S — CID 46372230

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C34H33ClN4O2S/c35-28-10-6-9-26(21-28)24-39-30-22-27(13-14-32(30)42-31-12-5-4-11-29(31)34(39)41)33(40)36-15-16-37-17-19-38(20-18-37)23-25-7-2-1-3-8-25/h1-14,21-22H,15-20,23-24H2,(H,36,40)
InChIKeyUMCHSWMTOQKFPK-UHFFFAOYSA-N
MW597.18 g/mol
LogP6.20
Rot. Bonds8

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 46372230) has the molecular formula C34H33ClN4O2S and a molecular weight of 597.18 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID46372230
Molecular FormulaC34H33ClN4O2S
Molecular Weight597.18 g/mol
Exact Mass596.20
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C34H33ClN4O2S/c35-28-10-6-9-26(21-28)24-39-30-22-27(13-14-32(30)42-31-12-5-4-11-29(31)34(39)41)33(40)36-15-16-37-17-19-38(20-18-37)23-25-7-2-1-3-8-25/h1-14,21-22H,15-20,23-24H2,(H,36,40)
InChIKeyUMCHSWMTOQKFPK-UHFFFAOYSA-N
XLogP6.20
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.18
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 46372230) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCN1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)N(Cc1cccc(Cl)c1)C(=O)c1ccccc1S2.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is UMCHSWMTOQKFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClN4O2S/c35-28-10-6-9-26(21-28)24-39-30-22-27(13-14-32(30)42-31-12-5-4-11-29(31)34(39)41)33(40)36-15-16-37-17-19-38(20-18-37)23-25-7-2-1-3-8-25/h1-14,21-22H,15-20,23-24H2,(H,36,40).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 597.18 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 46372230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).