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

C22H27N3O5S — CID 89238955

IUPAC5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)o2)CC1C
InChIInChI=1S/C22H27N3O5S/c1-3-20(26)24-18-12-14-25(15-16(18)2)31(28,29)21-10-9-19(30-21)22(27)23-13-11-17-7-5-4-6-8-17/h3-10,16,18H,1,11-15H2,2H3,(H,23,27)(H,24,26)
InChIKeyDSCDNHBAPWFKFD-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.95
Rot. Bonds8

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

5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide (PubChem CID 89238955) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide
PubChem CID89238955
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)o2)CC1C
InChIInChI=1S/C22H27N3O5S/c1-3-20(26)24-18-12-14-25(15-16(18)2)31(28,29)21-10-9-19(30-21)22(27)23-13-11-17-7-5-4-6-8-17/h3-10,16,18H,1,11-15H2,2H3,(H,23,27)(H,24,26)
InChIKeyDSCDNHBAPWFKFD-UHFFFAOYSA-N
XLogP1.95
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 ≤ 51.95
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-phenylethyl)-5-[3-(prop-2-enoylamino)azetidin-1-yl]sulfonylfuran-2-carboxamide
CID 89236617
N-[2-(4-tert-butylphenyl)ethyl]-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238738
4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-morpholin-4-ylethyl)benzamide
CID 89237031
N-[3-methoxy-4-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-3-phenylpropanamide
CID 89236476
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89236369
N-(2-phenylethyl)-4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]benzamide
CID 89237968
5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
CID 89237593
N-[1-(4-cyclohexylphenyl)sulfonyl-3-methylpiperidin-4-yl]prop-2-enamide
CID 89238392
N-[2-(4-phenylphenyl)ethyl]-4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89238762
2-fluoro-N-(2-phenylethyl)-4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 86674087
N-[2-(4-phenylphenyl)ethyl]-4-[4-(prop-2-enoylamino)azepan-1-yl]sulfonylbenzamide
CID 89237765

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide?
The IUPAC name of 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide (CID 89238955) is 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide?
The canonical SMILES for 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCc3ccccc3)o2)CC1C.
What is the InChIKey of 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide?
The InChIKey is DSCDNHBAPWFKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-3-20(26)24-18-12-14-25(15-16(18)2)31(28,29)21-10-9-19(30-21)22(27)23-13-11-17-7-5-4-6-8-17/h3-10,16,18H,1,11-15H2,2H3,(H,23,27)(H,24,26).
What are the key properties of 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide?
5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide has a molecular weight of 445.54 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-2-carboxamide is sourced from PubChem (CID 89238955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).