N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide

C25H30N4O5S — CID 177375261

IUPACN-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2ONC(=O)c2ccc(-c3scnc3C)cc2)C(C)(C)C)on1
InChIInChI=1S/C25H30N4O5S/c1-14-10-19(33-27-14)21(25(3,4)5)24(32)29-12-18(30)11-20(29)34-28-23(31)17-8-6-16(7-9-17)22-15(2)26-13-35-22/h6-10,13,18,20-21,30H,11-12H2,1-5H3,(H,28,31)/t18-,20-,21-/m1/s1
InChIKeyCCCDVISPDWKGMO-HMXCVIKNSA-N
MW498.61 g/mol
LogP3.83
Rot. Bonds6

About N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide

N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide (PubChem CID 177375261) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide
PubChem CID177375261
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC NameN-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide
SMILESCc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2ONC(=O)c2ccc(-c3scnc3C)cc2)C(C)(C)C)on1
InChIInChI=1S/C25H30N4O5S/c1-14-10-19(33-27-14)21(25(3,4)5)24(32)29-12-18(30)11-20(29)34-28-23(31)17-8-6-16(7-9-17)22-15(2)26-13-35-22/h6-10,13,18,20-21,30H,11-12H2,1-5H3,(H,28,31)/t18-,20-,21-/m1/s1
InChIKeyCCCDVISPDWKGMO-HMXCVIKNSA-N
XLogP3.83
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide?
The IUPAC name of N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide (CID 177375261) is N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide.
What is the SMILES notation for N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide?
The canonical SMILES for N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide is Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2ONC(=O)c2ccc(-c3scnc3C)cc2)C(C)(C)C)on1.
What is the InChIKey of N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide?
The InChIKey is CCCDVISPDWKGMO-HMXCVIKNSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-14-10-19(33-27-14)21(25(3,4)5)24(32)29-12-18(30)11-20(29)34-28-23(31)17-8-6-16(7-9-17)22-15(2)26-13-35-22/h6-10,13,18,20-21,30H,11-12H2,1-5H3,(H,28,31)/t18-,20-,21-/m1/s1.
What are the key properties of N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide?
N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide has a molecular weight of 498.61 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R)-1-[(2R)-3,3-dimethyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-4-hydroxypyrrolidin-2-yl]oxy-4-(4-methyl-1,3-thiazol-5-yl)benzamide is sourced from PubChem (CID 177375261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).