N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C18H20N4O3 — CID 99874511

IUPACN-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C18H20N4O3/c1-11-16(12(2)25-21-11)17(23)19-10-13-6-5-9-22(13)18-20-14-7-3-4-8-15(14)24-18/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyOKAULMLSGGKTSB-ZDUSSCGKSA-N
MW340.38 g/mol
LogP2.83
Rot. Bonds4

About N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 99874511) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID99874511
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC NameN-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC[C@@H]1CCCN1c1nc2ccccc2o1
InChIInChI=1S/C18H20N4O3/c1-11-16(12(2)25-21-11)17(23)19-10-13-6-5-9-22(13)18-20-14-7-3-4-8-15(14)24-18/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,19,23)/t13-/m0/s1
InChIKeyOKAULMLSGGKTSB-ZDUSSCGKSA-N
XLogP2.83
TPSA84.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 99874511) is N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC[C@@H]1CCCN1c1nc2ccccc2o1.
What is the InChIKey of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is OKAULMLSGGKTSB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-11-16(12(2)25-21-11)17(23)19-10-13-6-5-9-22(13)18-20-14-7-3-4-8-15(14)24-18/h3-4,7-8,13H,5-6,9-10H2,1-2H3,(H,19,23)/t13-/m0/s1.
What are the key properties of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 340.38 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 99874511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).