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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Related Compounds

N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
CID 59713931
ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
CID 59713733
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea
CID 59714513
1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714024
1-benzyl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(2-phenylethyl)thiourea
CID 59714259
1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
CID 59713799
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 59713797
4-benzyl-N-(5-methoxy-15-methyl-16-oxo-8-oxa-4,6,15,18-tetrazatetracyclo[9.7.2.02,7.014,19]icosa-1(18),2,4,6,11(20),12,14(19)-heptaen-9-yn-17-yl)piperazine-1-carbothioamide;1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-chloro-4-piperidin-1-ylphenyl)thiourea
CID 161313553
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 142254886
3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea
CID 142255353

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).