N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide

C25H24N4O3S — CID 41064179

IUPACN-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-16-24(17-11-12-20(31-2)21(14-17)32-3)25(28-19-9-5-4-8-18(19)27-16)29-22(30)15-33-23-10-6-7-13-26-23/h4-14,24H,15H2,1-3H3,(H,28,29,30)/t24-/m1/s1
InChIKeyFXPTXUGMQKHQNG-XMMPIXPASA-N
MW460.56 g/mol
LogP4.93
Rot. Bonds6

About N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide

N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide (PubChem CID 41064179) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide
PubChem CID41064179
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide
SMILESCOc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2ccccn2)cc1OC
InChIInChI=1S/C25H24N4O3S/c1-16-24(17-11-12-20(31-2)21(14-17)32-3)25(28-19-9-5-4-8-18(19)27-16)29-22(30)15-33-23-10-6-7-13-26-23/h4-14,24H,15H2,1-3H3,(H,28,29,30)/t24-/m1/s1
InChIKeyFXPTXUGMQKHQNG-XMMPIXPASA-N
XLogP4.93
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide?
The IUPAC name of N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide (CID 41064179) is N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide.
What is the SMILES notation for N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide?
The canonical SMILES for N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide is COc1ccc([C@H]2C(C)=Nc3ccccc3N=C2NC(=O)CSc2ccccn2)cc1OC.
What is the InChIKey of N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide?
The InChIKey is FXPTXUGMQKHQNG-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-16-24(17-11-12-20(31-2)21(14-17)32-3)25(28-19-9-5-4-8-18(19)27-16)29-22(30)15-33-23-10-6-7-13-26-23/h4-14,24H,15H2,1-3H3,(H,28,29,30)/t24-/m1/s1.
What are the key properties of N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide?
N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide has a molecular weight of 460.56 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-(3,4-dimethoxyphenyl)-2-methyl-3H-1,5-benzodiazepin-4-yl]-2-pyridin-2-ylsulfanylacetamide is sourced from PubChem (CID 41064179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).