N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide

C22H25N3O3 — CID 54652057

IUPACN-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N(C(C)=O)[C@@H]2CNC(=O)c2ccncc2)cc1
InChIInChI=1S/C22H25N3O3/c1-3-4-16-5-7-17(8-6-16)21-19(25(15(2)27)20(21)14-26)13-24-22(28)18-9-11-23-12-10-18/h3-12,19-21,26H,13-14H2,1-2H3,(H,24,28)/b4-3+/t19-,20-,21-/m1/s1
InChIKeyWPDUKSWRCNVHDG-RCHPUGNMSA-N
MW379.46 g/mol
LogP2.22
Rot. Bonds6

About N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide

N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide (PubChem CID 54652057) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide
PubChem CID54652057
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC NameN-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide
SMILESC/C=C/c1ccc([C@H]2[C@@H](CO)N(C(C)=O)[C@@H]2CNC(=O)c2ccncc2)cc1
InChIInChI=1S/C22H25N3O3/c1-3-4-16-5-7-17(8-6-16)21-19(25(15(2)27)20(21)14-26)13-24-22(28)18-9-11-23-12-10-18/h3-12,19-21,26H,13-14H2,1-2H3,(H,24,28)/b4-3+/t19-,20-,21-/m1/s1
InChIKeyWPDUKSWRCNVHDG-RCHPUGNMSA-N
XLogP2.22
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(2R,3S,4R)-4-(hydroxymethyl)-1-propanoyl-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]cyclopropanecarboxamide
CID 54651962
(2S,3S,4R)-2-[(cyclopropanecarbonylamino)methyl]-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54651574
1-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-3-cyclopentyl-1-methylurea
CID 54652218
N-[[(2R,3S,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-N-(2-methoxyethyl)pyridine-4-carboxamide
CID 54652011
N-[[(2S,3R,4R)-1-acetyl-4-(hydroxymethyl)-3-phenylazetidin-2-yl]methyl]-2-methoxyacetamide
CID 54651712
(2R,3R,4S)-2-(hydroxymethyl)-4-[[methyl(propanoyl)amino]methyl]-3-[4-[(E)-prop-1-enyl]phenyl]-N-propylazetidine-1-carboxamide
CID 54652115
N-[[(2R,3R,4S)-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]-N-propan-2-ylpyridine-4-carboxamide
CID 134828689
N-[[(2S,3S,4R)-1-acetyl-3-[4-(3-fluorophenyl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]acetamide
CID 54652092
(2S,3R,4S)-2-[[(4-fluorobenzoyl)amino]methyl]-4-(hydroxymethyl)-3-phenyl-N-propylazetidine-1-carboxamide
CID 54652183
N-[[(2R,3R,4R)-4-(hydroxymethyl)-1-(2-methoxyacetyl)-3-phenylazetidin-2-yl]methyl]-N-methylpyridine-4-carboxamide
CID 54651466
N-[[(2S,3R,4R)-1-acetyl-3-[4-(cyclopenten-1-yl)phenyl]-4-(hydroxymethyl)azetidin-2-yl]methyl]propanamide
CID 54651845
N-(piperidin-4-ylmethyl)pyridine-4-carboxamide chloride
CID 53312688

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide?
The IUPAC name of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide (CID 54652057) is N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide is C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(C)=O)[C@@H]2CNC(=O)c2ccncc2)cc1.
What is the InChIKey of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide?
The InChIKey is WPDUKSWRCNVHDG-RCHPUGNMSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-3-4-16-5-7-17(8-6-16)21-19(25(15(2)27)20(21)14-26)13-24-22(28)18-9-11-23-12-10-18/h3-12,19-21,26H,13-14H2,1-2H3,(H,24,28)/b4-3+/t19-,20-,21-/m1/s1.
What are the key properties of N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide?
N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,3R,4S)-1-acetyl-4-(hydroxymethyl)-3-[4-[(E)-prop-1-enyl]phenyl]azetidin-2-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 54652057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).