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

C24H25ClN4O3S — CID 142254886

IUPACN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCC3(CC2)OCCO3)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN4O3S/c1-28-19-8-7-17(25)15-18(19)20(16-5-3-2-4-6-16)26-21(22(28)30)27-23(33)29-11-9-24(10-12-29)31-13-14-32-24/h2-8,15,21H,9-14H2,1H3,(H,27,33)
InChIKeyDGIGKSOJLOWCOG-UHFFFAOYSA-N
MW485.01 g/mol
LogP3.19
Rot. Bonds2

About 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

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 (PubChem CID 142254886) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
PubChem CID142254886
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC NameN-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
SMILESCN1C(=O)C(NC(=S)N2CCC3(CC2)OCCO3)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H25ClN4O3S/c1-28-19-8-7-17(25)15-18(19)20(16-5-3-2-4-6-16)26-21(22(28)30)27-23(33)29-11-9-24(10-12-29)31-13-14-32-24/h2-8,15,21H,9-14H2,1H3,(H,27,33)
InChIKeyDGIGKSOJLOWCOG-UHFFFAOYSA-N
XLogP3.19
TPSA66.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)C(NC(=S)N2CCC3(CC2)OCCO3)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)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide?
The InChIKey is DGIGKSOJLOWCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-28-19-8-7-17(25)15-18(19)20(16-5-3-2-4-6-16)26-21(22(28)30)27-23(33)29-11-9-24(10-12-29)31-13-14-32-24/h2-8,15,21H,9-14H2,1H3,(H,27,33).
What are the key properties of 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?
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 has a molecular weight of 485.01 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 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)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide is sourced from PubChem (CID 142254886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).