trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride

C23H33Cl2FN4O2S2 — CID 160568547

About trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride

trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride (PubChem CID 160568547) has the molecular formula C23H33Cl2FN4O2S2 and a molecular weight of 551.58 g/mol. Its IUPAC name is trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride.

Molecular Properties

• Compound Name: trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride
• PubChem CID: 160568547
• Molecular Formula: C23H33Cl2FN4O2S2
• Molecular Weight: 551.58 g/mol
• Exact Mass: 550.14
• IUPAC Name: trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride
• SMILES: CN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C1CC1.Cl.Cl
• InChI: InChI=1S/C23H31FN4O2S2.2ClH/c1-28(16-12-25-13-16)21-5-3-2-4-19(21)27-20-11-18(24)22(10-17(20)15-6-7-15)32(29,30)14-23-26-8-9-31-23;;/h8-11,15-16,19,21,25,27H,2-7,12-14H2,1H3;2*1H/t19-,21-;;/m0../s1
• InChIKey: PFJBCVMOCOSDSH-ANXDEKAJSA-N
• XLogP: 4.60
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride?

The IUPAC name of trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride (CID 160568547) is trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride.

What is the SMILES notation for trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride?

The canonical SMILES for trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride is CN(C1CNC1)[C@H]1CCCC[C@@H]1Nc1cc(F)c(S(=O)(=O)Cc2nccs2)cc1C1CC1.Cl.Cl.

What is the InChIKey of trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride?

The InChIKey is PFJBCVMOCOSDSH-ANXDEKAJSA-N. The full InChI is InChI=1S/C23H31FN4O2S2.2ClH/c1-28(16-12-25-13-16)21-5-3-2-4-19(21)27-20-11-18(24)22(10-17(20)15-6-7-15)32(29,30)14-23-26-8-9-31-23;;/h8-11,15-16,19,21,25,27H,2-7,12-14H2,1H3;2*1H/t19-,21-;;/m0../s1.

What are the key properties of trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride?

trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride has a molecular weight of 551.58 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,2S)-2-N-(azetidin-3-yl)-1-N-[2-cyclopropyl-5-fluoro-4-(1,3-thiazol-2-ylmethylsulfonyl)phenyl]-2-N-methylcyclohexane-1,2-diamine;dihydrochloride is sourced from PubChem (CID 160568547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).