5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one

C26H33N7O4S — CID 134612026

About 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one

5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one (PubChem CID 134612026) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one
• PubChem CID: 134612026
• Molecular Formula: C26H33N7O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.23
• IUPAC Name: 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one
• SMILES: O=C1NC(N2CCC(c3cnccn3)CC2)NC(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)C1c1nc2ccccc2s1
• InChI: InChI=1S/C26H33N7O4S/c34-13-15-11-17(22(36)21(15)35)29-23-20(25-30-16-3-1-2-4-19(16)38-25)24(37)32-26(31-23)33-9-5-14(6-10-33)18-12-27-7-8-28-18/h1-4,7-8,12,14-15,17,20-23,26,29,31,34-36H,5-6,9-11,13H2,(H,32,37)/t15-,17-,20?,21-,22+,23?,26?/m1/s1
• InChIKey: CIKHNDZSSMLZMZ-KVZSTNGOSA-N
• XLogP: 0.07
• TPSA: 155.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one?

The IUPAC name of 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one (CID 134612026) is 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one.

What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one?

The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one is O=C1NC(N2CCC(c3cnccn3)CC2)NC(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)C1c1nc2ccccc2s1.

What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one?

The InChIKey is CIKHNDZSSMLZMZ-KVZSTNGOSA-N. The full InChI is InChI=1S/C26H33N7O4S/c34-13-15-11-17(22(36)21(15)35)29-23-20(25-30-16-3-1-2-4-19(16)38-25)24(37)32-26(31-23)33-9-5-14(6-10-33)18-12-27-7-8-28-18/h1-4,7-8,12,14-15,17,20-23,26,29,31,34-36H,5-6,9-11,13H2,(H,32,37)/t15-,17-,20?,21-,22+,23?,26?/m1/s1.

What are the key properties of 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one?

5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one has a molecular weight of 539.66 g/mol, XLogP of 0.07, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,3-benzothiazol-2-yl)-6-[[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino]-2-(4-pyrazin-2-ylpiperidin-1-yl)-1,3-diazinan-4-one is sourced from PubChem (CID 134612026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).