N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide

C26H29N3O3 — CID 71620886

IUPACN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H29N3O3/c1-17(27-26(30)25-16-32-28-18(25)2)20-5-7-21(8-6-20)22-13-29(14-22)23-9-11-24(12-10-23)31-15-19-3-4-19/h5-12,16-17,19,22H,3-4,13-15H2,1-2H3,(H,27,30)/t17-/m0/s1
InChIKeyPLOKYDNRUNSGHS-KRWDZBQOSA-N
MW431.54 g/mol
LogP4.87
Rot. Bonds8

About N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 71620886) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID71620886
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1
InChIInChI=1S/C26H29N3O3/c1-17(27-26(30)25-16-32-28-18(25)2)20-5-7-21(8-6-20)22-13-29(14-22)23-9-11-24(12-10-23)31-15-19-3-4-19/h5-12,16-17,19,22H,3-4,13-15H2,1-2H3,(H,27,30)/t17-/m0/s1
InChIKeyPLOKYDNRUNSGHS-KRWDZBQOSA-N
XLogP4.87
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 71620886) is N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@@H](C)c1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1.
What is the InChIKey of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PLOKYDNRUNSGHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-17(27-26(30)25-16-32-28-18(25)2)20-5-7-21(8-6-20)22-13-29(14-22)23-9-11-24(12-10-23)31-15-19-3-4-19/h5-12,16-17,19,22H,3-4,13-15H2,1-2H3,(H,27,30)/t17-/m0/s1.
What are the key properties of N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71620886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).