N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide

C12H17N3O3S3 — CID 106271713

IUPACN-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(S(=O)(=O)c2ccc(C(N)=S)s2)CC1
InChIInChI=1S/C12H17N3O3S3/c1-8(16)14-9-4-6-15(7-5-9)21(17,18)11-3-2-10(20-11)12(13)19/h2-3,9H,4-7H2,1H3,(H2,13,19)(H,14,16)
InChIKeyPNMDTXPOYVHIGD-UHFFFAOYSA-N
MW347.49 g/mol
LogP0.67
Rot. Bonds4

About N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide

N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide (PubChem CID 106271713) has the molecular formula C12H17N3O3S3 and a molecular weight of 347.49 g/mol. Its IUPAC name is N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
PubChem CID106271713
Molecular FormulaC12H17N3O3S3
Molecular Weight347.49 g/mol
Exact Mass347.04
IUPAC NameN-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
SMILESCC(=O)NC1CCN(S(=O)(=O)c2ccc(C(N)=S)s2)CC1
InChIInChI=1S/C12H17N3O3S3/c1-8(16)14-9-4-6-15(7-5-9)21(17,18)11-3-2-10(20-11)12(13)19/h2-3,9H,4-7H2,1H3,(H2,13,19)(H,14,16)
InChIKeyPNMDTXPOYVHIGD-UHFFFAOYSA-N
XLogP0.67
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.49
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[5-(aminomethyl)thiophen-2-yl]sulfonylpiperidin-4-yl]acetamide
CID 106266502
methyl 1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidine-3-carboxylate
CID 106271625
5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylthiophene-2-carbothioamide
CID 106271931
5-(2-methylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270508
5-(2-methylazepan-1-yl)sulfonylthiophene-2-carbothioamide
CID 106271290
5-(4-hydroxypiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 54907417
5-[4-(methylcarbamoyl)piperidin-1-yl]sulfonylthiophene-2-carboxylic acid
CID 61027124
5-(2-ethylpyrrolidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270510
5-(4-methylpiperidin-1-yl)sulfonyl-N-pyrrolidin-3-ylthiophene-2-carboxamide
CID 119449859
N-[1-(3-bromothiophen-2-yl)sulfonylpiperidin-4-yl]acetamide
CID 113228721
N-[1-(5-ethylthiophen-2-yl)sulfonylpiperidin-4-yl]cyclohexanecarboxamide
CID 86861131
5-(2-ethylpiperidin-1-yl)sulfonylthiophene-2-carbothioamide
CID 106270307

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
The IUPAC name of N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide (CID 106271713) is N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
The canonical SMILES for N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide is CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(N)=S)s2)CC1.
What is the InChIKey of N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
The InChIKey is PNMDTXPOYVHIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S3/c1-8(16)14-9-4-6-15(7-5-9)21(17,18)11-3-2-10(20-11)12(13)19/h2-3,9H,4-7H2,1H3,(H2,13,19)(H,14,16).
What are the key properties of N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide?
N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide has a molecular weight of 347.49 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-carbamothioylthiophen-2-yl)sulfonylpiperidin-4-yl]acetamide is sourced from PubChem (CID 106271713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).