2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide

C26H20ClN5O3S — CID 167564367

IUPAC2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3scnc3CC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C26H20ClN5O3S/c27-19-11-16(7-8-18(19)25(34)31-23-6-2-4-10-29-23)14-32-21(12-17-5-1-3-9-28-17)22(33)13-20-24(26(32)35)36-15-30-20/h1-11,15,21H,12-14H2,(H,29,31,34)
InChIKeyFBVWVIWRKHSRAP-UHFFFAOYSA-N
MW518.00 g/mol
LogP4.22
Rot. Bonds6

About 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide

2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide (PubChem CID 167564367) has the molecular formula C26H20ClN5O3S and a molecular weight of 518.00 g/mol. Its IUPAC name is 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide.

Molecular Properties

Compound Name2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
PubChem CID167564367
Molecular FormulaC26H20ClN5O3S
Molecular Weight518.00 g/mol
Exact Mass517.10
IUPAC Name2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide
SMILESO=C(Nc1ccccn1)c1ccc(CN2C(=O)c3scnc3CC(=O)C2Cc2ccccn2)cc1Cl
InChIInChI=1S/C26H20ClN5O3S/c27-19-11-16(7-8-18(19)25(34)31-23-6-2-4-10-29-23)14-32-21(12-17-5-1-3-9-28-17)22(33)13-20-24(26(32)35)36-15-30-20/h1-11,15,21H,12-14H2,(H,29,31,34)
InChIKeyFBVWVIWRKHSRAP-UHFFFAOYSA-N
XLogP4.22
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.00
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide with MolForge

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Related Compounds

2-chloro-4-[[3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167642407
2-chloro-4-[[5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167535435
2-chloro-4-[[1-methyl-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydropyrazolo[5,4-c]azepin-7-yl]methyl]-N-pyridin-2-ylbenzamide
CID 167548226
4-[[(6R)-2-bromo-5,8-dioxo-6-(pyridin-2-ylmethyl)-4,6-dihydrothieno[2,3-c]azepin-7-yl]methyl]-2-chloro-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167574796
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
CID 167642408
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 167644368
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-(4-methoxy-2-pyridinyl)benzamide
CID 167602973
2-chloro-4-[[(7R)-3-chloro-6,9-dioxo-7-(pyridin-2-ylmethyl)-5,7-dihydropyrido[2,3-c]azepin-8-yl]methyl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzamide
CID 167666572
2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide
CID 157337796
2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-(4-methyl-2-pyridinyl)benzamide
CID 166043589
2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-fluoro-2-pyridinyl)benzamide
CID 158489276
2-chloro-4-[[2,5-dioxo-3-(pyridin-2-ylmethyl)-1,3-dihydrothieno[3,2-e][1,4]diazepin-4-yl]methyl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 166043568

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
The IUPAC name of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide (CID 167564367) is 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide.
What is the SMILES notation for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
The canonical SMILES for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide is O=C(Nc1ccccn1)c1ccc(CN2C(=O)c3scnc3CC(=O)C2Cc2ccccn2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
The InChIKey is FBVWVIWRKHSRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O3S/c27-19-11-16(7-8-18(19)25(34)31-23-6-2-4-10-29-23)14-32-21(12-17-5-1-3-9-28-17)22(33)13-20-24(26(32)35)36-15-30-20/h1-11,15,21H,12-14H2,(H,29,31,34).
What are the key properties of 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide?
2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide has a molecular weight of 518.00 g/mol, XLogP of 4.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4,7-dioxo-6-(pyridin-2-ylmethyl)-6,8-dihydro-[1,3]thiazolo[5,4-c]azepin-5-yl]methyl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 167564367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).