N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide

C24H25N3O4S2 — CID 89236591

IUPACN-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4s3)cc2)C(C)C1
InChIInChI=1S/C24H25N3O4S2/c1-3-23(28)25-19-12-13-27(16(2)14-19)33(30,31)20-10-8-18(9-11-20)26-24(29)22-15-17-6-4-5-7-21(17)32-22/h3-11,15-16,19H,1,12-14H2,2H3,(H,25,28)(H,26,29)
InChIKeyZTHSIGWTLYNLSK-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.00
Rot. Bonds6

About N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide

N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 89236591) has the molecular formula C24H25N3O4S2 and a molecular weight of 483.62 g/mol. Its IUPAC name is N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID89236591
Molecular FormulaC24H25N3O4S2
Molecular Weight483.62 g/mol
Exact Mass483.13
IUPAC NameN-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4s3)cc2)C(C)C1
InChIInChI=1S/C24H25N3O4S2/c1-3-23(28)25-19-12-13-27(16(2)14-19)33(30,31)20-10-8-18(9-11-20)26-24(29)22-15-17-6-4-5-7-21(17)32-22/h3-11,15-16,19H,1,12-14H2,2H3,(H,25,28)(H,26,29)
InChIKeyZTHSIGWTLYNLSK-UHFFFAOYSA-N
XLogP4.00
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.00
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-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 89238172
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-1-benzothiophene-2-carboxamide
CID 89237200
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89237316
3-cyclohexyl-N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]propanamide
CID 89237118
N-[1-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]sulfonyl-2-methylpiperidin-4-yl]prop-2-enamide
CID 89237304
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-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 42022646
N-[4-(cyclopropylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 51300035
N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89239186
N-[2-methyl-1-[[6-(2-phenylethoxy)-3-pyridinyl]sulfonyl]piperidin-4-yl]prop-2-enamide
CID 89237376
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89237969

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide (CID 89236591) is N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)c3cc4ccccc4s3)cc2)C(C)C1.
What is the InChIKey of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZTHSIGWTLYNLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4S2/c1-3-23(28)25-19-12-13-27(16(2)14-19)33(30,31)20-10-8-18(9-11-20)26-24(29)22-15-17-6-4-5-7-21(17)32-22/h3-11,15-16,19H,1,12-14H2,2H3,(H,25,28)(H,26,29).
What are the key properties of N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide?
N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 483.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 89236591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).