N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

C16H17N5O2S — CID 164844591

IUPACN-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILES[C-]#[N+]c1ccc(O[C@H]2CN(Cc3cnc(NC(C)=O)s3)[C@@H]2C)nc1
InChIInChI=1S/C16H17N5O2S/c1-10-14(23-15-5-4-12(17-3)6-18-15)9-21(10)8-13-7-19-16(24-13)20-11(2)22/h4-7,10,14H,8-9H2,1-2H3,(H,19,20,22)/t10-,14+/m1/s1
InChIKeyMUDMWXUXXZWSCH-YGRLFVJLSA-N
MW343.41 g/mol
LogP2.70
Rot. Bonds5

About N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 164844591) has the molecular formula C16H17N5O2S and a molecular weight of 343.41 g/mol. Its IUPAC name is N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
PubChem CID164844591
Molecular FormulaC16H17N5O2S
Molecular Weight343.41 g/mol
Exact Mass343.11
IUPAC NameN-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
SMILES[C-]#[N+]c1ccc(O[C@H]2CN(Cc3cnc(NC(C)=O)s3)[C@@H]2C)nc1
InChIInChI=1S/C16H17N5O2S/c1-10-14(23-15-5-4-12(17-3)6-18-15)9-21(10)8-13-7-19-16(24-13)20-11(2)22/h4-7,10,14H,8-9H2,1-2H3,(H,19,20,22)/t10-,14+/m1/s1
InChIKeyMUDMWXUXXZWSCH-YGRLFVJLSA-N
XLogP2.70
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide (CID 164844591) is N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is [C-]#[N+]c1ccc(O[C@H]2CN(Cc3cnc(NC(C)=O)s3)[C@@H]2C)nc1.
What is the InChIKey of N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is MUDMWXUXXZWSCH-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H17N5O2S/c1-10-14(23-15-5-4-12(17-3)6-18-15)9-21(10)8-13-7-19-16(24-13)20-11(2)22/h4-7,10,14H,8-9H2,1-2H3,(H,19,20,22)/t10-,14+/m1/s1.
What are the key properties of N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 343.41 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R,3S)-3-[(5-isocyano-2-pyridinyl)oxy]-2-methylazetidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 164844591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).