2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide

C17H22ClN5O2 — CID 155504579

IUPAC2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc([C@H]2C[C@H](N)[C@@H](O)C2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H22ClN5O2/c1-20-16(25)8-15-21-17(11-6-13(19)14(24)7-11)23(22-15)9-10-4-2-3-5-12(10)18/h2-5,11,13-14,24H,6-9,19H2,1H3,(H,20,25)/t11-,13-,14-/m0/s1
InChIKeyYXBOXPVZQNSIKA-UBHSHLNASA-N
MW363.85 g/mol
LogP0.83
Rot. Bonds5

About 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide

2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide (PubChem CID 155504579) has the molecular formula C17H22ClN5O2 and a molecular weight of 363.85 g/mol. Its IUPAC name is 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide
PubChem CID155504579
Molecular FormulaC17H22ClN5O2
Molecular Weight363.85 g/mol
Exact Mass363.15
IUPAC Name2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide
SMILESCNC(=O)Cc1nc([C@H]2C[C@H](N)[C@@H](O)C2)n(Cc2ccccc2Cl)n1
InChIInChI=1S/C17H22ClN5O2/c1-20-16(25)8-15-21-17(11-6-13(19)14(24)7-11)23(22-15)9-10-4-2-3-5-12(10)18/h2-5,11,13-14,24H,6-9,19H2,1H3,(H,20,25)/t11-,13-,14-/m0/s1
InChIKeyYXBOXPVZQNSIKA-UBHSHLNASA-N
XLogP0.83
TPSA106.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetamide
CID 3390597
(3S,4S)-N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dihydroxypiperidine-1-carboxamide
CID 118791693
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
2-[(2-chlorophenyl)methyl]-4,5-dimethylpyrazol-3-amine
CID 63276587
1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-amine
CID 7017721
N-[2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 171315682
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-[cyclopentyl(ethyl)amino]acetamide
CID 55741779
2-[5-[[2-(2-chlorophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 120757428
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(4-cyclopropyl-3-methylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 19487445
N-(1-adamantyl)-1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxamide
CID 5237780
(3S)-1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124695932

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide?
The IUPAC name of 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide (CID 155504579) is 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide is CNC(=O)Cc1nc([C@H]2C[C@H](N)[C@@H](O)C2)n(Cc2ccccc2Cl)n1.
What is the InChIKey of 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide?
The InChIKey is YXBOXPVZQNSIKA-UBHSHLNASA-N. The full InChI is InChI=1S/C17H22ClN5O2/c1-20-16(25)8-15-21-17(11-6-13(19)14(24)7-11)23(22-15)9-10-4-2-3-5-12(10)18/h2-5,11,13-14,24H,6-9,19H2,1H3,(H,20,25)/t11-,13-,14-/m0/s1.
What are the key properties of 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide?
2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide has a molecular weight of 363.85 g/mol, XLogP of 0.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,3S,4S)-3-amino-4-hydroxycyclopentyl]-1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-N-methylacetamide is sourced from PubChem (CID 155504579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).