5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide

C26H29F2N5O3S — CID 90156805

About 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide

5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide (PubChem CID 90156805) has the molecular formula C26H29F2N5O3S and a molecular weight of 529.61 g/mol. Its IUPAC name is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide
• PubChem CID: 90156805
• Molecular Formula: C26H29F2N5O3S
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.20
• IUPAC Name: 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide
• SMILES: COCCN1C[C@@H](NC(=O)Nc2sc(C(=O)N(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C26H29F2N5O3S/c1-32(2)25(34)24-30-22(16-7-5-4-6-8-16)23(37-24)31-26(35)29-21-15-33(11-12-36-3)14-18(21)17-9-10-19(27)20(28)13-17/h4-10,13,18,21H,11-12,14-15H2,1-3H3,(H2,29,31,35)/t18-,21+/m0/s1
• InChIKey: GHESACWQXIKXQX-GHTZIAJQSA-N
• XLogP: 4.03
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide (CID 90156805) is 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide is COCCN1C[C@@H](NC(=O)Nc2sc(C(=O)N(C)C)nc2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide?

The InChIKey is GHESACWQXIKXQX-GHTZIAJQSA-N. The full InChI is InChI=1S/C26H29F2N5O3S/c1-32(2)25(34)24-30-22(16-7-5-4-6-8-16)23(37-24)31-26(35)29-21-15-33(11-12-36-3)14-18(21)17-9-10-19(27)20(28)13-17/h4-10,13,18,21H,11-12,14-15H2,1-3H3,(H2,29,31,35)/t18-,21+/m0/s1.

What are the key properties of 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide?

5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide has a molecular weight of 529.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]carbamoylamino]-N,N-dimethyl-4-phenyl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 90156805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).