1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide

C23H32F2N4O2S — CID 142442537

About 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide

1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide (PubChem CID 142442537) has the molecular formula C23H32F2N4O2S and a molecular weight of 466.60 g/mol. Its IUPAC name is 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide
• PubChem CID: 142442537
• Molecular Formula: C23H32F2N4O2S
• Molecular Weight: 466.60 g/mol
• Exact Mass: 466.22
• IUPAC Name: 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide
• SMILES: CCC(=O)N[C@H](CNC(=O)C1(N)CCC(F)(F)CC1)Cc1nc2ccc(C(C)C)cc2s1
• InChI: InChI=1S/C23H32F2N4O2S/c1-4-19(30)28-16(13-27-21(31)22(26)7-9-23(24,25)10-8-22)12-20-29-17-6-5-15(14(2)3)11-18(17)32-20/h5-6,11,14,16H,4,7-10,12-13,26H2,1-3H3,(H,27,31)(H,28,30)/t16-/m0/s1
• InChIKey: UVAMPRNNNNWSGG-INIZCTEOSA-N
• XLogP: 3.88
• TPSA: 97.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.60
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide (CID 142442537) is 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide is CCC(=O)N[C@H](CNC(=O)C1(N)CCC(F)(F)CC1)Cc1nc2ccc(C(C)C)cc2s1.

What is the InChIKey of 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide?

The InChIKey is UVAMPRNNNNWSGG-INIZCTEOSA-N. The full InChI is InChI=1S/C23H32F2N4O2S/c1-4-19(30)28-16(13-27-21(31)22(26)7-9-23(24,25)10-8-22)12-20-29-17-6-5-15(14(2)3)11-18(17)32-20/h5-6,11,14,16H,4,7-10,12-13,26H2,1-3H3,(H,27,31)(H,28,30)/t16-/m0/s1.

What are the key properties of 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide?

1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 3.88, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-amino-4,4-difluoro-N-[(2S)-2-(propanoylamino)-3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 142442537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).