N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide

C23H23N5O2 — CID 45205417

IUPACN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(CN2CCCC2C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)[nH]1
InChIInChI=1S/C23H23N5O2/c1-15-24-13-18(25-15)14-28-12-4-6-20(28)22(29)26-17-10-8-16(9-11-17)23-27-19-5-2-3-7-21(19)30-23/h2-3,5,7-11,13,20H,4,6,12,14H2,1H3,(H,24,25)(H,26,29)
InChIKeyTUQSOPCRMIQZGB-UHFFFAOYSA-N
MW401.47 g/mol
LogP4.13
Rot. Bonds5

About N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide

N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide (PubChem CID 45205417) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide
PubChem CID45205417
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC NameN-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide
SMILESCc1ncc(CN2CCCC2C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)[nH]1
InChIInChI=1S/C23H23N5O2/c1-15-24-13-18(25-15)14-28-12-4-6-20(28)22(29)26-17-10-8-16(9-11-17)23-27-19-5-2-3-7-21(19)30-23/h2-3,5,7-11,13,20H,4,6,12,14H2,1H3,(H,24,25)(H,26,29)
InChIKeyTUQSOPCRMIQZGB-UHFFFAOYSA-N
XLogP4.13
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide (CID 45205417) is N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide is Cc1ncc(CN2CCCC2C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)[nH]1.
What is the InChIKey of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is TUQSOPCRMIQZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-15-24-13-18(25-15)14-28-12-4-6-20(28)22(29)26-17-10-8-16(9-11-17)23-27-19-5-2-3-7-21(19)30-23/h2-3,5,7-11,13,20H,4,6,12,14H2,1H3,(H,24,25)(H,26,29).
What are the key properties of N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide?
N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzoxazol-2-yl)phenyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 45205417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).