5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide

C22H27N3O5S — CID 89237593

IUPAC5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccccc3)co2)C(C)C1
InChIInChI=1S/C22H27N3O5S/c1-3-20(26)24-19-10-12-25(16(2)13-19)31(28,29)21-14-18(15-30-21)22(27)23-11-9-17-7-5-4-6-8-17/h3-8,14-16,19H,1,9-13H2,2H3,(H,23,27)(H,24,26)
InChIKeyXYVUYFROMRBRRN-UHFFFAOYSA-N
MW445.54 g/mol
LogP2.10
Rot. Bonds8

About 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide

5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide (PubChem CID 89237593) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide.

Molecular Properties

Compound Name5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
PubChem CID89237593
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccccc3)co2)C(C)C1
InChIInChI=1S/C22H27N3O5S/c1-3-20(26)24-19-10-12-25(16(2)13-19)31(28,29)21-14-18(15-30-21)22(27)23-11-9-17-7-5-4-6-8-17/h3-8,14-16,19H,1,9-13H2,2H3,(H,23,27)(H,24,26)
InChIKeyXYVUYFROMRBRRN-UHFFFAOYSA-N
XLogP2.10
TPSA108.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237376
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238513
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(2-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide
CID 89236617
2-fluoro-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 86674087
N-benzyl-4-[2,6-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237355
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide
CID 89238955
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765
N-[2-(4-phenylphenyl)ethyl]-4-[[8-(prop-2-enoylamino)-5-azaspiro[3.5]nonan-5-yl]sulfonyl]benzamide
CID 89238910

Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide?
The IUPAC name of 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide (CID 89237593) is 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide.
What is the SMILES notation for 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide?
The canonical SMILES for 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide is C=CC(=O)NC1CCN(S(=O)(=O)c2cc(C(=O)NCCc3ccccc3)co2)C(C)C1.
What is the InChIKey of 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide?
The InChIKey is XYVUYFROMRBRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-3-20(26)24-19-10-12-25(16(2)13-19)31(28,29)21-14-18(15-30-21)22(27)23-11-9-17-7-5-4-6-8-17/h3-8,14-16,19H,1,9-13H2,2H3,(H,23,27)(H,24,26).
What are the key properties of 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide?
5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide is sourced from PubChem (CID 89237593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).