[5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid

C24H30N8O5S3 — CID 174155248

About [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid

[5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid (PubChem CID 174155248) has the molecular formula C24H30N8O5S3 and a molecular weight of 606.76 g/mol. Its IUPAC name is [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid
• PubChem CID: 174155248
• Molecular Formula: C24H30N8O5S3
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.15
• IUPAC Name: [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid
• SMILES: Cc1nc(N(C)C(=O)O)sc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(-c4c(C)noc4C)csc23)CC1
• InChI: InChI=1S/C24H30N8O5S3/c1-13(27-21-20-19(25-12-26-21)17(11-38-20)18-14(2)29-37-16(18)4)10-31-6-8-32(9-7-31)40(35,36)22-15(3)28-23(39-22)30(5)24(33)34/h11-13H,6-10H2,1-5H3,(H,33,34)(H,25,26,27)/t13-/m0/s1
• InChIKey: SVXJVFUJCROMDV-ZDUSSCGKSA-N
• XLogP: 3.65
• TPSA: 157.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid?

The IUPAC name of [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid (CID 174155248) is [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid.

What is the SMILES notation for [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid?

The canonical SMILES for [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid is Cc1nc(N(C)C(=O)O)sc1S(=O)(=O)N1CCN(C[C@H](C)Nc2ncnc3c(-c4c(C)noc4C)csc23)CC1.

What is the InChIKey of [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid?

The InChIKey is SVXJVFUJCROMDV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H30N8O5S3/c1-13(27-21-20-19(25-12-26-21)17(11-38-20)18-14(2)29-37-16(18)4)10-31-6-8-32(9-7-31)40(35,36)22-15(3)28-23(39-22)30(5)24(33)34/h11-13H,6-10H2,1-5H3,(H,33,34)(H,25,26,27)/t13-/m0/s1.

What are the key properties of [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid?

[5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid has a molecular weight of 606.76 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[4-[(2S)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]propyl]piperazin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]-methylcarbamic acid is sourced from PubChem (CID 174155248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).