1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

C19H21ClFN5O4S — CID 148944787

About 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea

1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (PubChem CID 148944787) has the molecular formula C19H21ClFN5O4S and a molecular weight of 469.93 g/mol. Its IUPAC name is 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.

Molecular Properties

• Compound Name: 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
• PubChem CID: 148944787
• Molecular Formula: C19H21ClFN5O4S
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.10
• IUPAC Name: 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
• SMILES: CO[C@H](CNc1ncc(C[C@@H](O)CO)cc1Cl)NC(=O)Nc1nc2ccc(F)cc2s1
• InChI: InChI=1S/C19H21ClFN5O4S/c1-30-16(8-23-17-13(20)5-10(7-22-17)4-12(28)9-27)25-18(29)26-19-24-14-3-2-11(21)6-15(14)31-19/h2-3,5-7,12,16,27-28H,4,8-9H2,1H3,(H,22,23)(H2,24,25,26,29)/t12-,16-/m1/s1
• InChIKey: POSISXWSASIUFL-MLGOLLRUSA-N
• XLogP: 2.59
• TPSA: 128.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

The IUPAC name of 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea (CID 148944787) is 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea.

What is the SMILES notation for 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

The canonical SMILES for 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is CO[C@H](CNc1ncc(C[C@@H](O)CO)cc1Cl)NC(=O)Nc1nc2ccc(F)cc2s1.

What is the InChIKey of 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

The InChIKey is POSISXWSASIUFL-MLGOLLRUSA-N. The full InChI is InChI=1S/C19H21ClFN5O4S/c1-30-16(8-23-17-13(20)5-10(7-22-17)4-12(28)9-27)25-18(29)26-19-24-14-3-2-11(21)6-15(14)31-19/h2-3,5-7,12,16,27-28H,4,8-9H2,1H3,(H,22,23)(H2,24,25,26,29)/t12-,16-/m1/s1.

What are the key properties of 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea?

1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea has a molecular weight of 469.93 g/mol, XLogP of 2.59, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 148944787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).