methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate

C27H34ClN5O3S — CID 142254914

IUPACmethyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=S)NC2N=C(C3=CC=CCC3)c3cc(Cl)ccc3N(C)C2=O)CCN1C(C)C
InChIInChI=1S/C27H34ClN5O3S/c1-17(2)33-13-12-32(16-20(33)15-23(34)36-4)27(37)30-25-26(35)31(3)22-11-10-19(28)14-21(22)24(29-25)18-8-6-5-7-9-18/h5-6,8,10-11,14,17,20,25H,7,9,12-13,15-16H2,1-4H3,(H,30,37)
InChIKeyVJNBQNLMVGRIDM-UHFFFAOYSA-N
MW544.12 g/mol
LogP3.54
Rot. Bonds5

About methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate

methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate (PubChem CID 142254914) has the molecular formula C27H34ClN5O3S and a molecular weight of 544.12 g/mol. Its IUPAC name is methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate
PubChem CID142254914
Molecular FormulaC27H34ClN5O3S
Molecular Weight544.12 g/mol
Exact Mass543.21
IUPAC Namemethyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate
SMILESCOC(=O)CC1CN(C(=S)NC2N=C(C3=CC=CCC3)c3cc(Cl)ccc3N(C)C2=O)CCN1C(C)C
InChIInChI=1S/C27H34ClN5O3S/c1-17(2)33-13-12-32(16-20(33)15-23(34)36-4)27(37)30-25-26(35)31(3)22-11-10-19(28)14-21(22)24(29-25)18-8-6-5-7-9-18/h5-6,8,10-11,14,17,20,25H,7,9,12-13,15-16H2,1-4H3,(H,30,37)
InChIKeyVJNBQNLMVGRIDM-UHFFFAOYSA-N
XLogP3.54
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.12
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate (CID 142254914) is methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate is COC(=O)CC1CN(C(=S)NC2N=C(C3=CC=CCC3)c3cc(Cl)ccc3N(C)C2=O)CCN1C(C)C.
What is the InChIKey of methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate?
The InChIKey is VJNBQNLMVGRIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O3S/c1-17(2)33-13-12-32(16-20(33)15-23(34)36-4)27(37)30-25-26(35)31(3)22-11-10-19(28)14-21(22)24(29-25)18-8-6-5-7-9-18/h5-6,8,10-11,14,17,20,25H,7,9,12-13,15-16H2,1-4H3,(H,30,37).
What are the key properties of methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate?
methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate has a molecular weight of 544.12 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(7-chloro-5-cyclohexa-1,3-dien-1-yl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-1-propan-2-ylpiperazin-2-yl]acetate is sourced from PubChem (CID 142254914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).