N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

C25H32N4O5S — CID 89237316

IUPACN-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)C(C)C1
InChIInChI=1S/C25H32N4O5S/c1-3-24(30)26-20-12-15-29(18(2)16-20)35(32,33)22-9-6-19(7-10-22)27-25(31)23-11-8-21(34-23)17-28-13-4-5-14-28/h3,6-11,18,20H,1,4-5,12-17H2,2H3,(H,26,30)(H,27,31)
InChIKeySKUVZFMVFQZGTP-UHFFFAOYSA-N
MW500.62 g/mol
LogP2.97
Rot. Bonds8

About N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (PubChem CID 89237316) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
PubChem CID89237316
Molecular FormulaC25H32N4O5S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC NameN-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)C(C)C1
InChIInChI=1S/C25H32N4O5S/c1-3-24(30)26-20-12-15-29(18(2)16-20)35(32,33)22-9-6-19(7-10-22)27-25(31)23-11-8-21(34-23)17-28-13-4-5-14-28/h3,6-11,18,20H,1,4-5,12-17H2,2H3,(H,26,30)(H,27,31)
InChIKeySKUVZFMVFQZGTP-UHFFFAOYSA-N
XLogP2.97
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89235912
5-(pyrrolidin-1-ylmethyl)-N-[4-[3,3,5,5-tetramethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]furan-2-carboxamide
CID 89238108
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 89238172
3-cyclohexyl-N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 89237118
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 89236591
N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89239056
N-[(3,4-difluorophenyl)methyl]-4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89238513
benzyl N-[[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]methyl]carbamate
CID 140600982
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237376
5-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-phenylethyl)furan-3-carboxamide
CID 89237593
N-[4-(2-methylimidazol-1-yl)phenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 35532104

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The IUPAC name of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide (CID 89237316) is N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The canonical SMILES for N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(CN4CCCC4)o3)cc2)C(C)C1.
What is the InChIKey of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
The InChIKey is SKUVZFMVFQZGTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-3-24(30)26-20-12-15-29(18(2)16-20)35(32,33)22-9-6-19(7-10-22)27-25(31)23-11-8-21(34-23)17-28-13-4-5-14-28/h3,6-11,18,20H,1,4-5,12-17H2,2H3,(H,26,30)(H,27,31).
What are the key properties of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide?
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide is sourced from PubChem (CID 89237316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).