(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

C28H32ClN5O5S — CID 168795405

About (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide

(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (PubChem CID 168795405) has the molecular formula C28H32ClN5O5S and a molecular weight of 586.11 g/mol. Its IUPAC name is (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

Molecular Properties

• Compound Name: (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
• PubChem CID: 168795405
• Molecular Formula: C28H32ClN5O5S
• Molecular Weight: 586.11 g/mol
• Exact Mass: 585.18
• IUPAC Name: (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide
• SMILES: Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3S2(=O)=O)c1
• InChI: InChI=1S/C28H32ClN5O5S/c1-17-4-3-5-19(12-17)24(16-35)32-27(36)18(2)34-15-21-7-6-20(13-25(21)40(34,37)38)26-23(29)14-30-28(33-26)31-22-8-10-39-11-9-22/h3-7,12-14,18,22,24,35H,8-11,15-16H2,1-2H3,(H,32,36)(H,30,31,33)/t18-,24-/m1/s1
• InChIKey: QQQBMTXEICOYHR-HOYKHHGWSA-N
• XLogP: 3.44
• TPSA: 133.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.11
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The IUPAC name of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide (CID 168795405) is (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide.

What is the SMILES notation for (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The canonical SMILES for (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3S2(=O)=O)c1.

What is the InChIKey of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

The InChIKey is QQQBMTXEICOYHR-HOYKHHGWSA-N. The full InChI is InChI=1S/C28H32ClN5O5S/c1-17-4-3-5-19(12-17)24(16-35)32-27(36)18(2)34-15-21-7-6-20(13-25(21)40(34,37)38)26-23(29)14-30-28(33-26)31-22-8-10-39-11-9-22/h3-7,12-14,18,22,24,35H,8-11,15-16H2,1-2H3,(H,32,36)(H,30,31,33)/t18-,24-/m1/s1.

What are the key properties of (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide?

(2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide has a molecular weight of 586.11 g/mol, XLogP of 3.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]-N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]propanamide is sourced from PubChem (CID 168795405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).