N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide

C18H22N2O2 — CID 158965624

IUPACN-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C2C=CC=C2C=C1)C(=O)N1CCC1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)15(17(22)20-10-5-11-20)19-16(21)14-9-8-12-6-4-7-13(12)14/h4,6-9,15H,5,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyJNDWMGRDLNRQDJ-OAHLLOKOSA-N
MW298.39 g/mol
LogP2.11
Rot. Bonds3

About N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide

N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide (PubChem CID 158965624) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
PubChem CID158965624
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC NameN-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)C1=C2C=CC=C2C=C1)C(=O)N1CCC1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)15(17(22)20-10-5-11-20)19-16(21)14-9-8-12-6-4-7-13(12)14/h4,6-9,15H,5,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeyJNDWMGRDLNRQDJ-OAHLLOKOSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The IUPAC name of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide (CID 158965624) is N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide is CC(C)(C)[C@H](NC(=O)C1=C2C=CC=C2C=C1)C(=O)N1CCC1.
What is the InChIKey of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
The InChIKey is JNDWMGRDLNRQDJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)15(17(22)20-10-5-11-20)19-16(21)14-9-8-12-6-4-7-13(12)14/h4,6-9,15H,5,10-11H2,1-3H3,(H,19,21)/t15-/m1/s1.
What are the key properties of N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide?
N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide has a molecular weight of 298.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]pentalene-1-carboxamide is sourced from PubChem (CID 158965624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).