4-(7-oxo-8-propyl-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

C20H22N6O2S — CID 20904692

IUPAC4-(7-oxo-8-propyl-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
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12
InChIInChI=1S/C20H22N6O2S/c1-2-10-25-19(28)18-15(8-11-29-18)26-16(23-24-20(25)26)6-3-7-17(27)22-13-14-5-4-9-21-12-14/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3,(H,22,27)
InChIKeyDTQLAHBMGHSWNI-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.55
Rot. Bonds8

About 4-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 20904692) has the molecular formula C20H22N6O2S and a molecular weight of 410.50 g/mol. Its IUPAC name is 4-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 CID20904692
Molecular FormulaC20H22N6O2S
Molecular Weight410.50 g/mol
Exact Mass410.15
IUPAC Name4-(7-oxo-8-propyl-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
SMILESCCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12
InChIInChI=1S/C20H22N6O2S/c1-2-10-25-19(28)18-15(8-11-29-18)26-16(23-24-20(25)26)6-3-7-17(27)22-13-14-5-4-9-21-12-14/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3,(H,22,27)
InChIKeyDTQLAHBMGHSWNI-UHFFFAOYSA-N
XLogP2.55
TPSA94.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-(7-oxo-8-propyl-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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Frequently Asked Questions

What is the IUPAC name of 4-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 20904692) is 4-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 CCCn1c(=O)c2sccc2n2c(CCCC(=O)NCc3cccnc3)nnc12.
What is the InChIKey of 4-(7-oxo-8-propyl-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 DTQLAHBMGHSWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S/c1-2-10-25-19(28)18-15(8-11-29-18)26-16(23-24-20(25)26)6-3-7-17(27)22-13-14-5-4-9-21-12-14/h4-5,8-9,11-12H,2-3,6-7,10,13H2,1H3,(H,22,27).
What are the key properties of 4-(7-oxo-8-propyl-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-(7-oxo-8-propyl-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 410.50 g/mol, XLogP of 2.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-oxo-8-propyl-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 20904692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).