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

C23H24Cl2N4OS — CID 59713931

IUPACN-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C23H24Cl2N4OS/c1-14-9-11-29(12-10-14)23(31)27-21-22(30)28(2)19-8-7-15(24)13-17(19)20(26-21)16-5-3-4-6-18(16)25/h3-8,13-14,21H,9-12H2,1-2H3,(H,27,31)
InChIKeyIIWVCQKPUIBEMR-UHFFFAOYSA-N
MW475.45 g/mol
LogP4.74
Rot. Bonds2

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

N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide (PubChem CID 59713931) has the molecular formula C23H24Cl2N4OS and a molecular weight of 475.45 g/mol. Its IUPAC name is N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide.

Molecular Properties

Compound NameN-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
PubChem CID59713931
Molecular FormulaC23H24Cl2N4OS
Molecular Weight475.45 g/mol
Exact Mass474.10
IUPAC NameN-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
SMILESCC1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C23H24Cl2N4OS/c1-14-9-11-29(12-10-14)23(31)27-21-22(30)28(2)19-8-7-15(24)13-17(19)20(26-21)16-5-3-4-6-18(16)25/h3-8,13-14,21H,9-12H2,1-2H3,(H,27,31)
InChIKeyIIWVCQKPUIBEMR-UHFFFAOYSA-N
XLogP4.74
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide?
The IUPAC name of N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide (CID 59713931) is N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide.
What is the SMILES notation for N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide?
The canonical SMILES for N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide is CC1CCN(C(=S)NC2N=C(c3ccccc3Cl)c3cc(Cl)ccc3N(C)C2=O)CC1.
What is the InChIKey of N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide?
The InChIKey is IIWVCQKPUIBEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4OS/c1-14-9-11-29(12-10-14)23(31)27-21-22(30)28(2)19-8-7-15(24)13-17(19)20(26-21)16-5-3-4-6-18(16)25/h3-8,13-14,21H,9-12H2,1-2H3,(H,27,31).
What are the key properties of N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide?
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide has a molecular weight of 475.45 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide is sourced from PubChem (CID 59713931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).