(2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide

C20H21N5O2S — CID 95797953

IUPAC(2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCCCc1nn([C@@H](C)C(=O)NCc2ccncc2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C20H21N5O2S/c1-3-4-17-23-25(13(2)18(26)22-12-14-5-8-21-9-6-14)19(27)16-11-15-7-10-28-20(15)24(16)17/h5-11,13H,3-4,12H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyQEFAYJVIKUKLDN-ZDUSSCGKSA-N
MW395.49 g/mol
LogP2.94
Rot. Bonds6

About (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide

(2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 95797953) has the molecular formula C20H21N5O2S and a molecular weight of 395.49 g/mol. Its IUPAC name is (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide
PubChem CID95797953
Molecular FormulaC20H21N5O2S
Molecular Weight395.49 g/mol
Exact Mass395.14
IUPAC Name(2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide
SMILESCCCc1nn([C@@H](C)C(=O)NCc2ccncc2)c(=O)c2cc3ccsc3n12
InChIInChI=1S/C20H21N5O2S/c1-3-4-17-23-25(13(2)18(26)22-12-14-5-8-21-9-6-14)19(27)16-11-15-7-10-28-20(15)24(16)17/h5-11,13H,3-4,12H2,1-2H3,(H,22,26)/t13-/m0/s1
InChIKeyQEFAYJVIKUKLDN-ZDUSSCGKSA-N
XLogP2.94
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide (CID 95797953) is (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide is CCCc1nn([C@@H](C)C(=O)NCc2ccncc2)c(=O)c2cc3ccsc3n12.
What is the InChIKey of (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is QEFAYJVIKUKLDN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21N5O2S/c1-3-4-17-23-25(13(2)18(26)22-12-14-5-8-21-9-6-14)19(27)16-11-15-7-10-28-20(15)24(16)17/h5-11,13H,3-4,12H2,1-2H3,(H,22,26)/t13-/m0/s1.
What are the key properties of (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide?
(2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 395.49 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9-oxo-12-propyl-3-thia-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),4,7,11-tetraen-10-yl)-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 95797953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).