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

C29H31F4N3O5S — CID 174982924

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

[2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 174982924) has the molecular formula C29H31F4N3O5S and a molecular weight of 609.64 g/mol. Its IUPAC name is [2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate
• PubChem CID: 174982924
• Molecular Formula: C29H31F4N3O5S
• Molecular Weight: 609.64 g/mol
• Exact Mass: 609.19
• IUPAC Name: [2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate
• SMILES: CC(C)(C)C(C)(OC(N)=O)c1sc(-c2ccc(OC(F)F)c(OCC3CC3)c2)nc1C(=O)NCc1ccc(F)cc1F
• InChI: InChI=1S/C29H31F4N3O5S/c1-28(2,3)29(4,41-27(34)38)23-22(24(37)35-13-17-7-9-18(30)12-19(17)31)36-25(42-23)16-8-10-20(40-26(32)33)21(11-16)39-14-15-5-6-15/h7-12,15,26H,5-6,13-14H2,1-4H3,(H2,34,38)(H,35,37)
• InChIKey: AXXWSXRNSZAHDG-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 112.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.64
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate (CID 174982924) is [2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate.

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

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

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

The InChIKey is AXXWSXRNSZAHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N3O5S/c1-28(2,3)29(4,41-27(34)38)23-22(24(37)35-13-17-7-9-18(30)12-19(17)31)36-25(42-23)16-8-10-20(40-26(32)33)21(11-16)39-14-15-5-6-15/h7-12,15,26H,5-6,13-14H2,1-4H3,(H2,34,38)(H,35,37).

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

[2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 609.64 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-4-[(2,4-difluorophenyl)methylcarbamoyl]-1,3-thiazol-5-yl]-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 174982924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).