(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide

C20H25N5OS2 — CID 7887828

About (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide

(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide (PubChem CID 7887828) has the molecular formula C20H25N5OS2 and a molecular weight of 415.59 g/mol. Its IUPAC name is (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide.

Molecular Properties

• Compound Name: (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
• PubChem CID: 7887828
• Molecular Formula: C20H25N5OS2
• Molecular Weight: 415.59 g/mol
• Exact Mass: 415.15
• IUPAC Name: (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide
• SMILES: CC[C@H](C)n1nccc1NC(=O)[C@@H](C)Sc1nc(C)nc2sc3c(c12)CCC3
• InChI: InChI=1S/C20H25N5OS2/c1-5-11(2)25-16(9-10-21-25)24-18(26)12(3)27-19-17-14-7-6-8-15(14)28-20(17)23-13(4)22-19/h9-12H,5-8H2,1-4H3,(H,24,26)/t11-,12+/m0/s1
• InChIKey: FXFAQEBJJKLIJH-NWDGAFQWSA-N
• XLogP: 4.78
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.59
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide?

The IUPAC name of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide (CID 7887828) is (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide.

What is the SMILES notation for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide?

The canonical SMILES for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide is CC[C@H](C)n1nccc1NC(=O)[C@@H](C)Sc1nc(C)nc2sc3c(c12)CCC3.

What is the InChIKey of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide?

The InChIKey is FXFAQEBJJKLIJH-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H25N5OS2/c1-5-11(2)25-16(9-10-21-25)24-18(26)12(3)27-19-17-14-7-6-8-15(14)28-20(17)23-13(4)22-19/h9-12H,5-8H2,1-4H3,(H,24,26)/t11-,12+/m0/s1.

What are the key properties of (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide?

(2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide has a molecular weight of 415.59 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[2-[(2S)-butan-2-yl]pyrazol-3-yl]-2-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-yl)sulfanyl]propanamide is sourced from PubChem (CID 7887828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).