[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate

C30H30ClF2N3O5S — CID 122468536

About [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate

[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate (PubChem CID 122468536) has the molecular formula C30H30ClF2N3O5S and a molecular weight of 618.10 g/mol. Its IUPAC name is [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate.

Molecular Properties

• Compound Name: [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate
• PubChem CID: 122468536
• Molecular Formula: C30H30ClF2N3O5S
• Molecular Weight: 618.10 g/mol
• Exact Mass: 617.16
• IUPAC Name: [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate
• SMILES: NCc1cccc(C(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2ccncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1
• InChI: InChI=1S/C30H30ClF2N3O5S/c31-23-16-35-9-8-20(23)13-25(21-6-7-24(41-30(32)33)26(14-21)39-17-18-4-5-18)40-29(38)28-36(10-11-42-28)27(37)22-3-1-2-19(12-22)15-34/h1-3,6-9,12,14,16,18,25,28,30H,4-5,10-11,13,15,17,34H2/t25-,28-/m0/s1
• InChIKey: FDBKOZYMJICAQD-LSYYVWMOSA-N
• XLogP: 5.63
• TPSA: 103.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.10
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate?

The IUPAC name of [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate (CID 122468536) is [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate.

What is the SMILES notation for [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate?

The canonical SMILES for [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate is NCc1cccc(C(=O)N2CCS[C@H]2C(=O)O[C@@H](Cc2ccncc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1.

What is the InChIKey of [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate?

The InChIKey is FDBKOZYMJICAQD-LSYYVWMOSA-N. The full InChI is InChI=1S/C30H30ClF2N3O5S/c31-23-16-35-9-8-20(23)13-25(21-6-7-24(41-30(32)33)26(14-21)39-17-18-4-5-18)40-29(38)28-36(10-11-42-28)27(37)22-3-1-2-19(12-22)15-34/h1-3,6-9,12,14,16,18,25,28,30H,4-5,10-11,13,15,17,34H2/t25-,28-/m0/s1.

What are the key properties of [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate?

[(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate has a molecular weight of 618.10 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-2-(3-chloro-4-pyridinyl)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethyl] (2S)-3-[3-(aminomethyl)benzoyl]-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 122468536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).