N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide

C47H47F3N6O8S2 — CID 58359773

About N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide

N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 58359773) has the molecular formula C47H47F3N6O8S2 and a molecular weight of 945.05 g/mol. Its IUPAC name is N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 58359773
• Molecular Formula: C47H47F3N6O8S2
• Molecular Weight: 945.05 g/mol
• Exact Mass: 944.28
• IUPAC Name: N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC1CC1)c1csc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc(-c5ccc(C(F)(F)F)cc5)nc5c4oc4ccccc45)CN3C2=O)n1
• InChI: InChI=1S/C47H47F3N6O8S2/c48-47(49,50)28-14-12-26(13-15-28)41-53-39-33-10-6-7-11-37(33)64-40(39)43(54-41)63-31-21-35-36(57)23-46(45(60)55-66(61,62)32-18-19-32)22-29(46)9-5-3-1-2-4-8-27(44(59)56(35)24-31)20-38-52-34(25-65-38)42(58)51-30-16-17-30/h5-7,9-15,25,27,29-32,35H,1-4,8,16-24H2,(H,51,58)(H,55,60)/b9-5-/t27-,29+,31-,35+,46-/m1/s1
• InChIKey: ULZWKZYWSNMUBO-VJPLTUBWSA-N
• XLogP: 7.71
• TPSA: 190.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.05
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide (CID 58359773) is N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide is O=C(NC1CC1)c1csc(C[C@H]2CCCCC/C=C\[C@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)CC(=O)[C@@H]3C[C@@H](Oc4nc(-c5ccc(C(F)(F)F)cc5)nc5c4oc4ccccc45)CN3C2=O)n1.

What is the InChIKey of N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is ULZWKZYWSNMUBO-VJPLTUBWSA-N. The full InChI is InChI=1S/C47H47F3N6O8S2/c48-47(49,50)28-14-12-26(13-15-28)41-53-39-33-10-6-7-11-37(33)64-40(39)43(54-41)63-31-21-35-36(57)23-46(45(60)55-66(61,62)32-18-19-32)22-29(46)9-5-3-1-2-4-8-27(44(59)56(35)24-31)20-38-52-34(25-65-38)42(58)51-30-16-17-30/h5-7,9-15,25,27,29-32,35H,1-4,8,16-24H2,(H,51,58)(H,55,60)/b9-5-/t27-,29+,31-,35+,46-/m1/s1.

What are the key properties of N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide?

N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 945.05 g/mol, XLogP of 7.71, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-2-[[(1S,4R,6R,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[[2-[4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-d]pyrimidin-4-yl]oxy]-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 58359773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).