N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

C71H76N22O15S2 — CID 157473016

About N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (PubChem CID 157473016) has the molecular formula C71H76N22O15S2 and a molecular weight of 1541.66 g/mol. Its IUPAC name is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• PubChem CID: 157473016
• Molecular Formula: C71H76N22O15S2
• Molecular Weight: 1541.66 g/mol
• Exact Mass: 1540.53
• IUPAC Name: N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide
• SMILES: CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21.CCc1nc(C)oc1C(=O)/N=c1\sc2nc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21
• InChI: InChI=1S/C36H39N11O7S.C35H37N11O8S/c1-5-23-29(54-20(4)40-23)34(52)43-36-45(28-26(53-13-9-12-48)16-21(30(37)49)17-27(28)55-36)10-7-8-11-46-32-24(15-22(18-39-32)31(38)50)41-35(46)42-33(51)25-14-19(3)44-47(25)6-2;1-5-20-26(53-17(3)39-20)31(50)43-34-42-22-14-19(28(36)48)15-24(52-13-9-12-47)25(22)45(34)10-7-8-11-46-30-33(41-23(16-38-30)29(37)49)55-35(46)44-32(51)27-21(6-2)40-18(4)54-27/h7-8,14-18,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,41,42,51);7-8,14-16,47H,5-6,9-13H2,1-4H3,(H2,36,48)(H2,37,49)(H,42,43,50)/b8-7+,43-36-;8-7+,44-35-
• InChIKey: BVGMBDMHCDWFEZ-PZVNWHIQSA-N
• XLogP: 5.81
• TPSA: 528.42 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1541.66
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide (CID 157473016) is N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is CCc1nc(C)oc1C(=O)/N=c1\sc2cc(C(N)=O)cc(OCCCO)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cnc21.CCc1nc(C)oc1C(=O)/N=c1\sc2nc(C(N)=O)cnc2n1C/C=C/Cn1c(NC(=O)c2oc(C)nc2CC)nc2cc(C(N)=O)cc(OCCCO)c21.

What is the InChIKey of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

The InChIKey is BVGMBDMHCDWFEZ-PZVNWHIQSA-N. The full InChI is InChI=1S/C36H39N11O7S.C35H37N11O8S/c1-5-23-29(54-20(4)40-23)34(52)43-36-45(28-26(53-13-9-12-48)16-21(30(37)49)17-27(28)55-36)10-7-8-11-46-32-24(15-22(18-39-32)31(38)50)41-35(46)42-33(51)25-14-19(3)44-47(25)6-2;1-5-20-26(53-17(3)39-20)31(50)43-34-42-22-14-19(28(36)48)15-24(52-13-9-12-47)25(22)45(34)10-7-8-11-46-30-33(41-23(16-38-30)29(37)49)55-35(46)44-32(51)27-21(6-2)40-18(4)54-27/h7-8,14-18,48H,5-6,9-13H2,1-4H3,(H2,37,49)(H2,38,50)(H,41,42,51);7-8,14-16,47H,5-6,9-13H2,1-4H3,(H2,36,48)(H2,37,49)(H,42,43,50)/b8-7+,43-36-;8-7+,44-35-.

What are the key properties of N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide?

N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 1541.66 g/mol, XLogP of 5.81, 30 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-carbamoyl-1-[(E)-4-[6-carbamoyl-2-(4-ethyl-2-methyl-1,3-oxazole-5-carbonyl)imino-[1,3]thiazolo[4,5-b]pyrazin-3-yl]but-2-enyl]-7-(3-hydroxypropoxy)benzimidazol-2-yl]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide;N-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-4-(3-hydroxypropoxy)-1,3-benzothiazol-2-ylidene]-4-ethyl-2-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 157473016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).