N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide

C17H23N4O4S2+ — CID 7593964

IUPACN-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NCc3ccco3)nc2)CC1
InChIInChI=1S/C17H22N4O4S2/c1-20-6-8-21(9-7-20)27(23,24)15-4-5-17(19-12-15)26-13-16(22)18-11-14-3-2-10-25-14/h2-5,10,12H,6-9,11,13H2,1H3,(H,18,22)/p+1
InChIKeyFBXSQAHQAWKTAI-UHFFFAOYSA-O
MW411.53 g/mol
LogP-0.40
Rot. Bonds7

About N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide

N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide (PubChem CID 7593964) has the molecular formula C17H23N4O4S2+ and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
PubChem CID7593964
Molecular FormulaC17H23N4O4S2+
Molecular Weight411.53 g/mol
Exact Mass411.12
IUPAC NameN-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide
SMILESC[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NCc3ccco3)nc2)CC1
InChIInChI=1S/C17H22N4O4S2/c1-20-6-8-21(9-7-20)27(23,24)15-4-5-17(19-12-15)26-13-16(22)18-11-14-3-2-10-25-14/h2-5,10,12H,6-9,11,13H2,1H3,(H,18,22)/p+1
InChIKeyFBXSQAHQAWKTAI-UHFFFAOYSA-O
XLogP-0.40
TPSA96.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide with MolForge

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 55377614
methyl 2-[[2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetyl]amino]acetate
CID 7561709
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 7774854
N-[(2R)-butan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779648
2-[(5-morpholin-4-ylsulfonyl-2-pyridinyl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 7774852
2-[[5-(azepan-1-ylsulfonyl)-2-pyridinyl]sulfanyl]-N-[3-(N-methylanilino)propyl]acetamide
CID 24580145
N-[(2R)-pentan-2-yl]-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779660
N-(furan-2-ylmethyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2366701
N-cyclopentyl-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779585
N-carbamoyl-2-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7561697
2-[[4,6-bis[[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl]-1,3,5-triazin-2-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 3116887
2-[[5-(4-benzylpiperazin-1-yl)sulfonyl-2-pyridinyl]sulfanyl]-N-methylacetamide
CID 8877841

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
The IUPAC name of N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide (CID 7593964) is N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide.
What is the SMILES notation for N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
The canonical SMILES for N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide is C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)NCc3ccco3)nc2)CC1.
What is the InChIKey of N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
The InChIKey is FBXSQAHQAWKTAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H22N4O4S2/c1-20-6-8-21(9-7-20)27(23,24)15-4-5-17(19-12-15)26-13-16(22)18-11-14-3-2-10-25-14/h2-5,10,12H,6-9,11,13H2,1H3,(H,18,22)/p+1.
What are the key properties of N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide?
N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-2-[[5-(4-methylpiperazin-4-ium-1-yl)sulfonyl-2-pyridinyl]sulfanyl]acetamide is sourced from PubChem (CID 7593964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).