N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide

C11H18N4O3S3 — CID 103415739

IUPACN'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(S(=O)(=O)c2cnc(C)s2)CC1
InChIInChI=1S/C11H18N4O3S3/c1-8-13-7-9(20-8)21(17,18)15-5-3-11(19-2,4-6-15)10(12)14-16/h7,16H,3-6H2,1-2H3,(H2,12,14)
InChIKeyHUQYNTVWCZSOAL-UHFFFAOYSA-N
MW350.49 g/mol
LogP1.08
Rot. Bonds4

About N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide

N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide (PubChem CID 103415739) has the molecular formula C11H18N4O3S3 and a molecular weight of 350.49 g/mol. Its IUPAC name is N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide
PubChem CID103415739
Molecular FormulaC11H18N4O3S3
Molecular Weight350.49 g/mol
Exact Mass350.05
IUPAC NameN'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide
SMILESCSC1(C(N)=NO)CCN(S(=O)(=O)c2cnc(C)s2)CC1
InChIInChI=1S/C11H18N4O3S3/c1-8-13-7-9(20-8)21(17,18)15-5-3-11(19-2,4-6-15)10(12)14-16/h7,16H,3-6H2,1-2H3,(H2,12,14)
InChIKeyHUQYNTVWCZSOAL-UHFFFAOYSA-N
XLogP1.08
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-1-(1-methylimidazol-4-yl)sulfonyl-4-methylsulfanylpiperidine-4-carboximidamide
CID 77108956
[3-methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidin-3-yl]methanamine
CID 120778216
(3R,4S)-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-3,4-diol
CID 104600170
7-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-1,4-dioxa-7-azaspiro[4.4]nonane
CID 131020159
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboxylic acid
CID 103862581
1-(5-chloro-4-methylthiophen-2-yl)sulfonyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162654
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982941
5-(3-chloropyrrolidin-1-yl)sulfonyl-2-methyl-1,3-thiazole
CID 103415890
1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidin-3-ol
CID 103847906
2-[4-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperazin-1-yl]butanethioamide
CID 103414679
ethyl 1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-3-carboxylate
CID 103815305
N'-hydroxy-4-methylsulfanyl-1-(pyrazine-2-carbonyl)piperidine-4-carboximidamide
CID 77108813

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide (CID 103415739) is N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide is CSC1(C(N)=NO)CCN(S(=O)(=O)c2cnc(C)s2)CC1.
What is the InChIKey of N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide?
The InChIKey is HUQYNTVWCZSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S3/c1-8-13-7-9(20-8)21(17,18)15-5-3-11(19-2,4-6-15)10(12)14-16/h7,16H,3-6H2,1-2H3,(H2,12,14).
What are the key properties of N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide?
N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide has a molecular weight of 350.49 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylsulfanyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]piperidine-4-carboximidamide is sourced from PubChem (CID 103415739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).