N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

C19H21N5O3 — CID 130386515

IUPACN-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc3nonc3c2)C[C@H]1NC(=O)c1cc(C2CC2)on1
InChIInChI=1S/C19H21N5O3/c1-11-8-24(9-12-2-5-14-15(6-12)23-27-22-14)10-17(11)20-19(25)16-7-18(26-21-16)13-3-4-13/h2,5-7,11,13,17H,3-4,8-10H2,1H3,(H,20,25)/t11-,17-/m1/s1
InChIKeyBFKWUICHCNIPAF-PIGZYNQJSA-N
MW367.41 g/mol
LogP2.34
Rot. Bonds5

About N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide

N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (PubChem CID 130386515) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
PubChem CID130386515
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC NameN-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide
SMILESC[C@@H]1CN(Cc2ccc3nonc3c2)C[C@H]1NC(=O)c1cc(C2CC2)on1
InChIInChI=1S/C19H21N5O3/c1-11-8-24(9-12-2-5-14-15(6-12)23-27-22-14)10-17(11)20-19(25)16-7-18(26-21-16)13-3-4-13/h2,5-7,11,13,17H,3-4,8-10H2,1H3,(H,20,25)/t11-,17-/m1/s1
InChIKeyBFKWUICHCNIPAF-PIGZYNQJSA-N
XLogP2.34
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide (CID 130386515) is N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is C[C@@H]1CN(Cc2ccc3nonc3c2)C[C@H]1NC(=O)c1cc(C2CC2)on1.
What is the InChIKey of N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
The InChIKey is BFKWUICHCNIPAF-PIGZYNQJSA-N. The full InChI is InChI=1S/C19H21N5O3/c1-11-8-24(9-12-2-5-14-15(6-12)23-27-22-14)10-17(11)20-19(25)16-7-18(26-21-16)13-3-4-13/h2,5-7,11,13,17H,3-4,8-10H2,1H3,(H,20,25)/t11-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide?
N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-methylpyrrolidin-3-yl]-5-cyclopropyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 130386515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).