(7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol

C26H33N5O3S — CID 170029432

About (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol

(7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol (PubChem CID 170029432) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol.

Molecular Properties

• Compound Name: (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol
• PubChem CID: 170029432
• Molecular Formula: C26H33N5O3S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.23
• IUPAC Name: (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol
• SMILES: C[C@H](Oc1cc(-c2cnsc2)nc(-c2noc3c2CCC[C@@]32CCCCC2O)n1)[C@@H]1CCCN1C
• InChI: InChI=1S/C26H33N5O3S/c1-16(20-8-6-12-31(20)2)33-22-13-19(17-14-27-35-15-17)28-25(29-22)23-18-7-5-11-26(24(18)34-30-23)10-4-3-9-21(26)32/h13-16,20-21,32H,3-12H2,1-2H3/t16-,20-,21?,26+/m0/s1
• InChIKey: SIVSBDGILVNRQZ-AKGRGYMOSA-N
• XLogP: 4.63
• TPSA: 97.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol?

The IUPAC name of (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol (CID 170029432) is (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol.

What is the SMILES notation for (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol?

The canonical SMILES for (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol is C[C@H](Oc1cc(-c2cnsc2)nc(-c2noc3c2CCC[C@@]32CCCCC2O)n1)[C@@H]1CCCN1C.

What is the InChIKey of (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol?

The InChIKey is SIVSBDGILVNRQZ-AKGRGYMOSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-16(20-8-6-12-31(20)2)33-22-13-19(17-14-27-35-15-17)28-25(29-22)23-18-7-5-11-26(24(18)34-30-23)10-4-3-9-21(26)32/h13-16,20-21,32H,3-12H2,1-2H3/t16-,20-,21?,26+/m0/s1.

What are the key properties of (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol?

(7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol has a molecular weight of 495.65 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(1,2-thiazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-ol is sourced from PubChem (CID 170029432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).