1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea

C23H26ClN5OS — CID 59714000

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
SMILESCN1CCCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1
InChIInChI=1S/C23H26ClN5OS/c1-28-12-6-9-17(14-28)25-23(31)27-21-22(30)29(2)19-11-10-16(24)13-18(19)20(26-21)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17,21H,6,9,12,14H2,1-2H3,(H2,25,27,31)
InChIKeyRJHOSPPFGXYLHO-UHFFFAOYSA-N
MW456.02 g/mol
LogP3.04
Rot. Bonds3

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea (PubChem CID 59714000) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
PubChem CID59714000
Molecular FormulaC23H26ClN5OS
Molecular Weight456.02 g/mol
Exact Mass455.15
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
SMILESCN1CCCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1
InChIInChI=1S/C23H26ClN5OS/c1-28-12-6-9-17(14-28)25-23(31)27-21-22(30)29(2)19-11-10-16(24)13-18(19)20(26-21)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17,21H,6,9,12,14H2,1-2H3,(H2,25,27,31)
InChIKeyRJHOSPPFGXYLHO-UHFFFAOYSA-N
XLogP3.04
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 53.04
H-Bond Donors ≤ 52
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 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea (CID 59714000) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea is CN1CCCC(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea?
The InChIKey is RJHOSPPFGXYLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-28-12-6-9-17(14-28)25-23(31)27-21-22(30)29(2)19-11-10-16(24)13-18(19)20(26-21)15-7-4-3-5-8-15/h3-5,7-8,10-11,13,17,21H,6,9,12,14H2,1-2H3,(H2,25,27,31).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea has a molecular weight of 456.02 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea is sourced from PubChem (CID 59714000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).