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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Related Compounds

N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide
CID 59713587
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide
CID 59714551
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 59713682
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
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
CID 59713931
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
CID 59714000
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
CID 59714002
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459
1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714024
tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
CID 59714404
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59714337

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).