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

C27H24Cl3N5OS — CID 59714551

IUPACN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H24Cl3N5OS/c1-33-23-8-7-18(28)16-22(23)24(17-5-3-2-4-6-17)31-25(26(33)36)32-27(37)35-11-9-34(10-12-35)21-14-19(29)13-20(30)15-21/h2-8,13-16,25H,9-12H2,1H3,(H,32,37)
InChIKeyPOKXWKBSYVXOGA-UHFFFAOYSA-N
MW572.95 g/mol
LogP5.48
Rot. Bonds3

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

N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide (PubChem CID 59714551) has the molecular formula C27H24Cl3N5OS and a molecular weight of 572.95 g/mol. Its IUPAC name is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide.

Molecular Properties

Compound NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide
PubChem CID59714551
Molecular FormulaC27H24Cl3N5OS
Molecular Weight572.95 g/mol
Exact Mass571.08
IUPAC NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C27H24Cl3N5OS/c1-33-23-8-7-18(28)16-22(23)24(17-5-3-2-4-6-17)31-25(26(33)36)32-27(37)35-11-9-34(10-12-35)21-14-19(29)13-20(30)15-21/h2-8,13-16,25H,9-12H2,1H3,(H,32,37)
InChIKeyPOKXWKBSYVXOGA-UHFFFAOYSA-N
XLogP5.48
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.95
LogP ≤ 55.48
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
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-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide
CID 59714077
N-(1,7-dimethyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 142254871
3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide
CID 59713587
4-benzyl-N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59713691
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]piperazine-1-carbothioamide
CID 59714337
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-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459
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
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
CID 59714000

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide?
The IUPAC name of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide (CID 59714551) is N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide.
What is the SMILES notation for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide?
The canonical SMILES for N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide is CN1C(=O)C(NC(=S)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)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)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide?
The InChIKey is POKXWKBSYVXOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl3N5OS/c1-33-23-8-7-18(28)16-22(23)24(17-5-3-2-4-6-17)31-25(26(33)36)32-27(37)35-11-9-34(10-12-35)21-14-19(29)13-20(30)15-21/h2-8,13-16,25H,9-12H2,1H3,(H,32,37).
What are the key properties of N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide?
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide has a molecular weight of 572.95 g/mol, XLogP of 5.48, 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)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide is sourced from PubChem (CID 59714551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).