N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide

C16H26N6O3 — CID 110128134

IUPACN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C1CN([C@@H]2CCC[C@@H](NC(=O)CCCn3cncn3)[C@H]2O)CCN1
InChIInChI=1S/C16H26N6O3/c23-14(5-2-7-22-11-17-10-19-22)20-12-3-1-4-13(16(12)25)21-8-6-18-15(24)9-21/h10-13,16,25H,1-9H2,(H,18,24)(H,20,23)/t12-,13-,16-/m1/s1
InChIKeyFQUPANURVXXGOV-XJKCOSOUSA-N
MW350.42 g/mol
LogP-1.11
Rot. Bonds6

About N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide

N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide (PubChem CID 110128134) has the molecular formula C16H26N6O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
PubChem CID110128134
Molecular FormulaC16H26N6O3
Molecular Weight350.42 g/mol
Exact Mass350.21
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
SMILESO=C1CN([C@@H]2CCC[C@@H](NC(=O)CCCn3cncn3)[C@H]2O)CCN1
InChIInChI=1S/C16H26N6O3/c23-14(5-2-7-22-11-17-10-19-22)20-12-3-1-4-13(16(12)25)21-8-6-18-15(24)9-21/h10-13,16,25H,1-9H2,(H,18,24)(H,20,23)/t12-,13-,16-/m1/s1
InChIKeyFQUPANURVXXGOV-XJKCOSOUSA-N
XLogP-1.11
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-1.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2R,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 110127909
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-2-(4-methylpyrazol-1-yl)acetamide
CID 110128137
N-[(1S,2S)-2-hydroxycyclooctyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 154565061
N-(1-hydroxy-2-oxopiperidin-3-yl)-4-(1,2,4-triazol-1-yl)butanamide
CID 155937779
4-[3-(1,2,4-triazol-1-yl)propanoyl]piperazin-2-one
CID 60718090
N-[(1R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]-3-(1,2,4-triazol-1-yl)propanamide
CID 100839204
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclopentyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 110127670
N-[(1R,2R)-2-tert-butylcyclohexyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 95276466
N-[(3R)-1-pyrazin-2-ylpiperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 99981987
N-[(5S)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 94555731
N-[(5R)-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-5-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 94555730
formic acid;(6R,11S)-11-hydroxy-8-[4-(1,2,4-triazol-1-yl)butanoyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166597986

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide (CID 110128134) is N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide is O=C1CN([C@@H]2CCC[C@@H](NC(=O)CCCn3cncn3)[C@H]2O)CCN1.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
The InChIKey is FQUPANURVXXGOV-XJKCOSOUSA-N. The full InChI is InChI=1S/C16H26N6O3/c23-14(5-2-7-22-11-17-10-19-22)20-12-3-1-4-13(16(12)25)21-8-6-18-15(24)9-21/h10-13,16,25H,1-9H2,(H,18,24)(H,20,23)/t12-,13-,16-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide?
N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide has a molecular weight of 350.42 g/mol, XLogP of -1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-(3-oxopiperazin-1-yl)cyclohexyl]-4-(1,2,4-triazol-1-yl)butanamide is sourced from PubChem (CID 110128134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).