(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate

C24H24F2N4O3S — CID 166636378

About (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate

(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (PubChem CID 166636378) has the molecular formula C24H24F2N4O3S and a molecular weight of 486.54 g/mol. Its IUPAC name is (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.

Molecular Properties

• Compound Name: (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
• PubChem CID: 166636378
• Molecular Formula: C24H24F2N4O3S
• Molecular Weight: 486.54 g/mol
• Exact Mass: 486.15
• IUPAC Name: (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate
• SMILES: Cc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCC(F)(F)CC1
• InChI: InChI=1S/C24H24F2N4O3S/c1-13-19(29-23(32)33-17-6-8-24(25,26)9-7-17)10-16(12-27-13)15-4-5-18-20(11-15)34-22(28-18)30-21(31)14-2-3-14/h4-5,10-12,14,17H,2-3,6-9H2,1H3,(H,29,32)(H,28,30,31)
• InChIKey: PPLBHZJPCCBCJS-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.54
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

The IUPAC name of (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate (CID 166636378) is (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate.

What is the SMILES notation for (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

The canonical SMILES for (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is Cc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCC(F)(F)CC1.

What is the InChIKey of (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

The InChIKey is PPLBHZJPCCBCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3S/c1-13-19(29-23(32)33-17-6-8-24(25,26)9-7-17)10-16(12-27-13)15-4-5-18-20(11-15)34-22(28-18)30-21(31)14-2-3-14/h4-5,10-12,14,17H,2-3,6-9H2,1H3,(H,29,32)(H,28,30,31).

What are the key properties of (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate?

(4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate has a molecular weight of 486.54 g/mol, XLogP of 6.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4,4-difluorocyclohexyl) N-[5-[2-(cyclopropanecarbonylamino)-1,3-benzothiazol-6-yl]-2-methyl-3-pyridinyl]carbamate is sourced from PubChem (CID 166636378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).