N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide

C17H22FN5O2 — CID 36973030

IUPACN-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide
SMILESCC(=O)NCCCNC(=O)N[C@@H](c1ccccc1F)c1nccn1C
InChIInChI=1S/C17H22FN5O2/c1-12(24)19-8-5-9-21-17(25)22-15(16-20-10-11-23(16)2)13-6-3-4-7-14(13)18/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,19,24)(H2,21,22,25)/t15-/m0/s1
InChIKeyKCOAZDQDQAGJJT-HNNXBMFYSA-N
MW347.39 g/mol
LogP1.47
Rot. Bonds7

About N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide

N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide (PubChem CID 36973030) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide
PubChem CID36973030
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC NameN-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide
SMILESCC(=O)NCCCNC(=O)N[C@@H](c1ccccc1F)c1nccn1C
InChIInChI=1S/C17H22FN5O2/c1-12(24)19-8-5-9-21-17(25)22-15(16-20-10-11-23(16)2)13-6-3-4-7-14(13)18/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,19,24)(H2,21,22,25)/t15-/m0/s1
InChIKeyKCOAZDQDQAGJJT-HNNXBMFYSA-N
XLogP1.47
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-chlorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36505789
1-[(1R)-1-(2-fluorophenyl)ethyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36517557
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38203555
1-(4-chlorophenyl)-3-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 17489943
1-(4-chlorophenyl)-3-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430473
1-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 41430481
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2S)-4-phenylbutan-2-yl]urea
CID 36508070
1-(2,4-difluorophenyl)-3-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430485
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36510169
3-amino-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]butanamide;dihydrochloride
CID 119837361
3-(2-fluorophenyl)-N-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 37295393
2-(2-fluorophenoxy)-N-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25352041

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide?
The IUPAC name of N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide (CID 36973030) is N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide.
What is the SMILES notation for N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide?
The canonical SMILES for N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide is CC(=O)NCCCNC(=O)N[C@@H](c1ccccc1F)c1nccn1C.
What is the InChIKey of N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide?
The InChIKey is KCOAZDQDQAGJJT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-12(24)19-8-5-9-21-17(25)22-15(16-20-10-11-23(16)2)13-6-3-4-7-14(13)18/h3-4,6-7,10-11,15H,5,8-9H2,1-2H3,(H,19,24)(H2,21,22,25)/t15-/m0/s1.
What are the key properties of N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide?
N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide has a molecular weight of 347.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]propyl]acetamide is sourced from PubChem (CID 36973030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).