1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea

C24H26N6O2S2 — CID 27190983

About 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea

1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea (PubChem CID 27190983) has the molecular formula C24H26N6O2S2 and a molecular weight of 494.65 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea
• PubChem CID: 27190983
• Molecular Formula: C24H26N6O2S2
• Molecular Weight: 494.65 g/mol
• Exact Mass: 494.16
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea
• SMILES: O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2nc3ccccc3s2)C1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C24H26N6O2S2/c31-21(29-23-27-17-8-1-3-10-19(17)33-23)25-13-15-6-5-7-16(12-15)14-26-22(32)30-24-28-18-9-2-4-11-20(18)34-24/h1-4,8-11,15-16H,5-7,12-14H2,(H2,25,27,29,31)(H2,26,28,30,32)/t15-,16-/m1/s1
• InChIKey: PSYLYPMJSGKUMK-HZPDHXFCSA-N
• XLogP: 5.66
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea (CID 27190983) is 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea.

What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea is O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2nc3ccccc3s2)C1)Nc1nc2ccccc2s1.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea?

The InChIKey is PSYLYPMJSGKUMK-HZPDHXFCSA-N. The full InChI is InChI=1S/C24H26N6O2S2/c31-21(29-23-27-17-8-1-3-10-19(17)33-23)25-13-15-6-5-7-16(12-15)14-26-22(32)30-24-28-18-9-2-4-11-20(18)34-24/h1-4,8-11,15-16H,5-7,12-14H2,(H2,25,27,29,31)(H2,26,28,30,32)/t15-,16-/m1/s1.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea?

1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea has a molecular weight of 494.65 g/mol, XLogP of 5.66, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-3-[[(1R,3R)-3-[(1,3-benzothiazol-2-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 27190983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).