4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide

C18H18N6O2S — CID 20904552

IUPAC4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12
InChIInChI=1S/C18H18N6O2S/c1-23-17(26)16-13(7-9-27-16)24-14(21-22-18(23)24)5-2-6-15(25)20-11-12-4-3-8-19-10-12/h3-4,7-10H,2,5-6,11H2,1H3,(H,20,25)
InChIKeyHXLITZYGUPYVKG-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.68
Rot. Bonds6

About 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide

4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 20904552) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide
PubChem CID20904552
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide
SMILESCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12
InChIInChI=1S/C18H18N6O2S/c1-23-17(26)16-13(7-9-27-16)24-14(21-22-18(23)24)5-2-6-15(25)20-11-12-4-3-8-19-10-12/h3-4,7-10H,2,5-6,11H2,1H3,(H,20,25)
InChIKeyHXLITZYGUPYVKG-UHFFFAOYSA-N
XLogP1.68
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide with MolForge

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Related Compounds

US10100058, Example 108
CID 134539513
US10100058, Example 4
CID 134539764
US10100058, Example 105
CID 134540034
US10100058, Example 228
CID 134540119
N-(2-phenyl-5-thiophen-2-ylpyrazolo[4,3-d]pyrimidin-7-yl)pyridine-3-carboxamide
CID 127036564
2-[[2-([1,2,4]Triazolo[4,3-a]pyridin-3-ylsulfanyl)acetyl]amino]thiophene-3-carboxamide
CID 2622550
3-methyl-N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]butanamide
CID 11281152
1-Propan-2-yl-3-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]urea
CID 11418298
N-Butyl-N'-{3-[3-(thien-2-ylcarbonyl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl}urea
CID 11676105
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pent-4-enamide
CID 11718324
(8-Amino-2-thiophen-2-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-pyrrolidin-1-yl-methanone
CID 20620157
N-[3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl]pentanamide
CID 44390131

Frequently Asked Questions

What is the IUPAC name of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide?
The IUPAC name of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide (CID 20904552) is 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide.
What is the SMILES notation for 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide?
The canonical SMILES for 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide is Cn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12.
What is the InChIKey of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide?
The InChIKey is HXLITZYGUPYVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-23-17(26)16-13(7-9-27-16)24-14(21-22-18(23)24)5-2-6-15(25)20-11-12-4-3-8-19-10-12/h3-4,7-10H,2,5-6,11H2,1H3,(H,20,25).
What are the key properties of 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide?
4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 382.45 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-methyl-7-oxo-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-12-yl)-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 20904552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).