N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

C20H34N4O3S2 — CID 55656566

IUPACN-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCCN3CCN(C)CC3)C2)s1
InChIInChI=1S/C20H34N4O3S2/c1-17-7-8-19(28-17)29(26,27)24-11-5-6-18(16-24)20(25)21-9-3-4-10-23-14-12-22(2)13-15-23/h7-8,18H,3-6,9-16H2,1-2H3,(H,21,25)
InChIKeyOUJFKINGHCJPOB-UHFFFAOYSA-N
MW442.65 g/mol
LogP1.60
Rot. Bonds8

About N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 55656566) has the molecular formula C20H34N4O3S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
PubChem CID55656566
Molecular FormulaC20H34N4O3S2
Molecular Weight442.65 g/mol
Exact Mass442.21
IUPAC NameN-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCCN3CCN(C)CC3)C2)s1
InChIInChI=1S/C20H34N4O3S2/c1-17-7-8-19(28-17)29(26,27)24-11-5-6-18(16-24)20(25)21-9-3-4-10-23-14-12-22(2)13-15-23/h7-8,18H,3-6,9-16H2,1-2H3,(H,21,25)
InChIKeyOUJFKINGHCJPOB-UHFFFAOYSA-N
XLogP1.60
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.65
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-(5-methylthiophen-2-yl)sulfonyl-N-propylpiperidine-3-carboxamide
CID 34827204
N-[3-(4-methylpiperazin-1-yl)propyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 43905757
N-(4-imidazol-1-ylbutyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55980807
(3R)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 38554962
N-(3-imidazol-1-ylpropyl)-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 134057571
N-[2-(ethylamino)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119509213
ethyl N-[2-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]ethyl]carbamate
CID 56558739
(3R)-N-(3-pyrrolidin-1-ylpropyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 94019515
N-[2-(2-methyl-2,3-dihydroindol-1-yl)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 60599694
N-[2-(2,6-dimethylphenoxy)ethyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 55717146
2,2-dimethyl-3-[[1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carbonyl]amino]propanoic acid
CID 119250310
1-(5-methylthiophen-2-yl)sulfonyl-N-(2-pyridin-2-ylethyl)piperidine-3-carboxamide
CID 55526975

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide (CID 55656566) is N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCCCN3CCN(C)CC3)C2)s1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is OUJFKINGHCJPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S2/c1-17-7-8-19(28-17)29(26,27)24-11-5-6-18(16-24)20(25)21-9-3-4-10-23-14-12-22(2)13-15-23/h7-8,18H,3-6,9-16H2,1-2H3,(H,21,25).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 442.65 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)butyl]-1-(5-methylthiophen-2-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 55656566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).