4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide

C28H27Cl2N5OS — CID 59713691

IUPAC4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCN(Cc3ccccc3)CC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C28H27Cl2N5OS/c1-33-24-12-11-20(29)17-22(24)25(21-9-5-6-10-23(21)30)31-26(27(33)36)32-28(37)35-15-13-34(14-16-35)18-19-7-3-2-4-8-19/h2-12,17,26H,13-16,18H2,1H3,(H,32,37)
InChIKeyBPXFTDJDIOKCBE-UHFFFAOYSA-N
MW552.53 g/mol
LogP4.83
Rot. Bonds4

About 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide

4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide (PubChem CID 59713691) has the molecular formula C28H27Cl2N5OS and a molecular weight of 552.53 g/mol. Its IUPAC name is 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
PubChem CID59713691
Molecular FormulaC28H27Cl2N5OS
Molecular Weight552.53 g/mol
Exact Mass551.13
IUPAC Name4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCN(Cc3ccccc3)CC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C28H27Cl2N5OS/c1-33-24-12-11-20(29)17-22(24)25(21-9-5-6-10-23(21)30)31-26(27(33)36)32-28(37)35-15-13-34(14-16-35)18-19-7-3-2-4-8-19/h2-12,17,26H,13-16,18H2,1H3,(H,32,37)
InChIKeyBPXFTDJDIOKCBE-UHFFFAOYSA-N
XLogP4.83
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.53
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
The IUPAC name of 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide (CID 59713691) is 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide.
What is the SMILES notation for 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
The canonical SMILES for 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide is CN1C(=O)C(NC(=S)N2CCN(Cc3ccccc3)CC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
The InChIKey is BPXFTDJDIOKCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N5OS/c1-33-24-12-11-20(29)17-22(24)25(21-9-5-6-10-23(21)30)31-26(27(33)36)32-28(37)35-15-13-34(14-16-35)18-19-7-3-2-4-8-19/h2-12,17,26H,13-16,18H2,1H3,(H,32,37).
What are the key properties of 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide?
4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide has a molecular weight of 552.53 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide is sourced from PubChem (CID 59713691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).