1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide

C53H71N11O7S — CID 176700052

About 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide

1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide (PubChem CID 176700052) has the molecular formula C53H71N11O7S and a molecular weight of 1006.29 g/mol. Its IUPAC name is 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide.

Molecular Properties

• Compound Name: 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide
• PubChem CID: 176700052
• Molecular Formula: C53H71N11O7S
• Molecular Weight: 1006.29 g/mol
• Exact Mass: 1005.53
• IUPAC Name: 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide
• SMILES: CC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1.NC(=O)CCOCCN1CCC(CCN2CCC(Oc3cccc(-c4onc5ccc(-c6nn[nH]n6)cc45)c3)CC2)CC1
• InChI: InChI=1S/C31H40N8O4.C12H12N2OS.C10H19NO2/c32-29(40)11-18-41-19-17-39-13-7-22(8-14-39)6-12-38-15-9-25(10-16-38)42-26-3-1-2-23(20-26)30-27-21-24(31-33-36-37-34-31)4-5-28(27)35-43-30;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-10(2,3)6-9(13)11-5-4-8(12)7-11/h1-5,20-22,25H,6-19H2,(H2,32,40)(H,33,34,36,37);2-5,7-8H,6H2,1H3,(H,13,15);8,12H,4-7H2,1-3H3
• InChIKey: ILLQQEGWWDCIKP-UHFFFAOYSA-N
• XLogP: 6.89
• TPSA: 231.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1006.29
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide?

The IUPAC name of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide (CID 176700052) is 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide.

What is the SMILES notation for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide?

The canonical SMILES for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide is CC(C)(C)CC(=O)N1CCC(O)C1.Cc1ncsc1-c1ccc(CNC=O)cc1.NC(=O)CCOCCN1CCC(CCN2CCC(Oc3cccc(-c4onc5ccc(-c6nn[nH]n6)cc45)c3)CC2)CC1.

What is the InChIKey of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide?

The InChIKey is ILLQQEGWWDCIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N8O4.C12H12N2OS.C10H19NO2/c32-29(40)11-18-41-19-17-39-13-7-22(8-14-39)6-12-38-15-9-25(10-16-38)42-26-3-1-2-23(20-26)30-27-21-24(31-33-36-37-34-31)4-5-28(27)35-43-30;1-9-12(16-8-14-9)11-4-2-10(3-5-11)6-13-7-15;1-10(2,3)6-9(13)11-5-4-8(12)7-11/h1-5,20-22,25H,6-19H2,(H2,32,40)(H,33,34,36,37);2-5,7-8H,6H2,1H3,(H,13,15);8,12H,4-7H2,1-3H3.

What are the key properties of 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide?

1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide has a molecular weight of 1006.29 g/mol, XLogP of 6.89, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one;N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]formamide;3-[2-[4-[2-[4-[3-[5-(2H-tetrazol-5-yl)-2,1-benzoxazol-3-yl]phenoxy]piperidin-1-yl]ethyl]piperidin-1-yl]ethoxy]propanamide is sourced from PubChem (CID 176700052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).