N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide

C23H26ClN5OS — CID 59714077

IUPACN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCC(N(C)C)C2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5OS/c1-27(2)17-11-12-29(14-17)23(31)26-21-22(30)28(3)19-10-9-16(24)13-18(19)20(25-21)15-7-5-4-6-8-15/h4-10,13,17,21H,11-12,14H2,1-3H3,(H,26,31)
InChIKeyLGUOLCNPHSJYMU-UHFFFAOYSA-N
MW456.02 g/mol
LogP2.99
Rot. Bonds3

About N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide

N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide (PubChem CID 59714077) has the molecular formula C23H26ClN5OS and a molecular weight of 456.02 g/mol. Its IUPAC name is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide
PubChem CID59714077
Molecular FormulaC23H26ClN5OS
Molecular Weight456.02 g/mol
Exact Mass455.15
IUPAC NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCC(N(C)C)C2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C23H26ClN5OS/c1-27(2)17-11-12-29(14-17)23(31)26-21-22(30)28(3)19-10-9-16(24)13-18(19)20(25-21)15-7-5-4-6-8-15/h4-10,13,17,21H,11-12,14H2,1-3H3,(H,26,31)
InChIKeyLGUOLCNPHSJYMU-UHFFFAOYSA-N
XLogP2.99
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.02
LogP ≤ 52.99
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 N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide?
The IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide (CID 59714077) is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide.
What is the SMILES notation for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide?
The canonical SMILES for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide is CN1C(=O)C(NC(=S)N2CCC(N(C)C)C2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide?
The InChIKey is LGUOLCNPHSJYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5OS/c1-27(2)17-11-12-29(14-17)23(31)26-21-22(30)28(3)19-10-9-16(24)13-18(19)20(25-21)15-7-5-4-6-8-15/h4-10,13,17,21H,11-12,14H2,1-3H3,(H,26,31).
What are the key properties of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide?
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide has a molecular weight of 456.02 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 59714077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).