N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide

C14H25N3O3S — CID 77108607

IUPACN'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(C(=O)CCC2CCCO2)CC1
InChIInChI=1S/C14H25N3O3S/c1-21-14(13(15)16-19)6-8-17(9-7-14)12(18)5-4-11-3-2-10-20-11/h11,19H,2-10H2,1H3,(H2,15,16)
InChIKeyNDGZCFULRCQWAY-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.42
Rot. Bonds5

About N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide

N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide (PubChem CID 77108607) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide
PubChem CID77108607
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC NameN'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(C(=O)CCC2CCCO2)CC1
InChIInChI=1S/C14H25N3O3S/c1-21-14(13(15)16-19)6-8-17(9-7-14)12(18)5-4-11-3-2-10-20-11/h11,19H,2-10H2,1H3,(H2,15,16)
InChIKeyNDGZCFULRCQWAY-UHFFFAOYSA-N
XLogP1.42
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-4-methyl-1-[3-(oxan-2-yl)propanoyl]piperidine-4-carboximidamide
CID 107162390
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 80661560
N'-hydroxy-4-methylsulfanyl-1-(piperidine-1-carbonyl)piperidine-4-carboximidamide
CID 79155123
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(oxolan-2-yl)propan-1-one;hydrochloride
CID 119518131
1-(3-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 47026166
3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
1-(3-hydroxyazetidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 63106049
1-[4-(1-aminobutan-2-yl)piperazin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65152178
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 103900586
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 65159910

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide (CID 77108607) is N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(C(=O)CCC2CCCO2)CC1.
What is the InChIKey of N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide?
The InChIKey is NDGZCFULRCQWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-21-14(13(15)16-19)6-8-17(9-7-14)12(18)5-4-11-3-2-10-20-11/h11,19H,2-10H2,1H3,(H2,15,16).
What are the key properties of N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide?
N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide has a molecular weight of 315.44 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylsulfanyl-1-[3-(oxolan-2-yl)propanoyl]piperidine-4-carboximidamide is sourced from PubChem (CID 77108607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).