(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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

C24H25N5O2S2 — CID 41100903

About (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 41100903) has the molecular formula C24H25N5O2S2 and a molecular weight of 479.63 g/mol. Its IUPAC name is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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: (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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: 41100903
• Molecular Formula: C24H25N5O2S2
• Molecular Weight: 479.63 g/mol
• Exact Mass: 479.14
• IUPAC Name: (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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: Cc1nc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(sc2n1)CCC3
• InChI: InChI=1S/C24H25N5O2S2/c1-13-20(24(31)29(28(13)4)16-9-6-5-7-10-16)27-21(30)14(2)32-22-19-17-11-8-12-18(17)33-23(19)26-15(3)25-22/h5-7,9-10,14H,8,11-12H2,1-4H3,(H,27,30)/t14-/m0/s1
• InChIKey: UWRBWFHKEYLBLV-AWEZNQCLSA-N
• XLogP: 4.41
• TPSA: 81.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.63
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 41100903) is (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 Cc1nc(S[C@@H](C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c2c3c(sc2n1)CCC3.

What is the InChIKey of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 UWRBWFHKEYLBLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H25N5O2S2/c1-13-20(24(31)29(28(13)4)16-9-6-5-7-10-16)27-21(30)14(2)32-22-19-17-11-8-12-18(17)33-23(19)26-15(3)25-22/h5-7,9-10,14H,8,11-12H2,1-4H3,(H,27,30)/t14-/m0/s1.

What are the key properties of (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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?

(2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 479.63 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-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 41100903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).