N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide

C26H21N5O2S — CID 22099571

IUPACN-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)cn1
InChIInChI=1S/C26H21N5O2S/c1-34-22-11-5-2-8-19(22)25(32)30-23-13-12-17(15-28-23)26(33)31-16-18-7-6-14-27-24(18)29-20-9-3-4-10-21(20)31/h2-15H,16H2,1H3,(H,27,29)(H,28,30,32)
InChIKeyMYVPMDHIGYCXDE-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.35
Rot. Bonds4

About N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide

N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide (PubChem CID 22099571) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide
PubChem CID22099571
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC NameN-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide
SMILESCSc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)cn1
InChIInChI=1S/C26H21N5O2S/c1-34-22-11-5-2-8-19(22)25(32)30-23-13-12-17(15-28-23)26(33)31-16-18-7-6-14-27-24(18)29-20-9-3-4-10-21(20)31/h2-15H,16H2,1H3,(H,27,29)(H,28,30,32)
InChIKeyMYVPMDHIGYCXDE-UHFFFAOYSA-N
XLogP5.35
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]pyridine-3-carboxamide
CID 22099633
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylfuran-3-carboxamide
CID 22099746
N-[5-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-hydroxybenzamide
CID 149150179
5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(4-fluorophenyl)methanone
CID 59957217
N-[5-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-3-methylthiophene-2-carboxamide
CID 22099762
N-[5-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-pyridin-4-ylbenzamide
CID 22099803
N-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2,5-dimethylphenyl]-2-pyridin-3-ylbenzamide
CID 22099623
N-[5-(6H-benzo[b][1,4]benzoxazepine-5-carbonyl)-2-pyridinyl]-2-chloropyridine-3-carboxamide
CID 22099721
N-[4-(6,11-dihydropyrido[2,3-b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-pyridin-3-ylbenzamide
CID 22099999
1-[4-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)cyclohexa-1,2,3,5-tetraen-1-yl]ethanone
CID 121383142
5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl-(1,3-dimethylcyclobutyl)methanone
CID 145094914
N-[3-chloro-4-(6,11-dihydrobenzo[b][1,4]benzodiazepine-5-carbonyl)phenyl]-2-methylsulfanylpyridine-3-carboxamide
CID 22099691

Frequently Asked Questions

What is the IUPAC name of N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide?
The IUPAC name of N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide (CID 22099571) is N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide.
What is the SMILES notation for N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide?
The canonical SMILES for N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide is CSc1ccccc1C(=O)Nc1ccc(C(=O)N2Cc3cccnc3Nc3ccccc32)cn1.
What is the InChIKey of N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide?
The InChIKey is MYVPMDHIGYCXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-34-22-11-5-2-8-19(22)25(32)30-23-13-12-17(15-28-23)26(33)31-16-18-7-6-14-27-24(18)29-20-9-3-4-10-21(20)31/h2-15H,16H2,1H3,(H,27,29)(H,28,30,32).
What are the key properties of N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide?
N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide has a molecular weight of 467.55 g/mol, XLogP of 5.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbonyl)-2-pyridinyl]-2-methylsulfanylbenzamide is sourced from PubChem (CID 22099571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).