1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate

C25H23F4N3O5S — CID 174982982

About 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate

1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate (PubChem CID 174982982) has the molecular formula C25H23F4N3O5S and a molecular weight of 553.53 g/mol. Its IUPAC name is 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate.

Molecular Properties

• Compound Name: 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate
• PubChem CID: 174982982
• Molecular Formula: C25H23F4N3O5S
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.13
• IUPAC Name: 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate
• SMILES: CC(OC(N)=O)c1sc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C25H23F4N3O5S/c1-12(36-25(30)34)21-20(22(33)31-10-15-4-6-16(26)9-17(15)27)32-23(38-21)14-5-7-18(37-24(28)29)19(8-14)35-11-13-2-3-13/h4-9,12-13,24H,2-3,10-11H2,1H3,(H2,30,34)(H,31,33)
• InChIKey: ITUOMLKEOLGKLE-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate?

The IUPAC name of 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate (CID 174982982) is 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate.

What is the SMILES notation for 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate?

The canonical SMILES for 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate is CC(OC(N)=O)c1sc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccc(F)cc1F.

What is the InChIKey of 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate?

The InChIKey is ITUOMLKEOLGKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O5S/c1-12(36-25(30)34)21-20(22(33)31-10-15-4-6-16(26)9-17(15)27)32-23(38-21)14-5-7-18(37-24(28)29)19(8-14)35-11-13-2-3-13/h4-9,12-13,24H,2-3,10-11H2,1H3,(H2,30,34)(H,31,33).

What are the key properties of 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate?

1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate has a molecular weight of 553.53 g/mol, XLogP of 5.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]ethyl carbamate is sourced from PubChem (CID 174982982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).