N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide

C27H29N3O4S2 — CID 89237722

IUPACN-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)cs3)cc2)CC1C
InChIInChI=1S/C27H29N3O4S2/c1-4-25(31)29-26-18(2)15-30(16-19(26)3)36(33,34)23-12-10-22(11-13-23)28-27(32)24-14-21(17-35-24)20-8-6-5-7-9-20/h4-14,17-19,26H,1,15-16H2,2-3H3,(H,28,32)(H,29,31)
InChIKeyXUKYHWNMEOOUHJ-UHFFFAOYSA-N
MW523.68 g/mol
LogP4.61
Rot. Bonds7

About N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide

N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide (PubChem CID 89237722) has the molecular formula C27H29N3O4S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
PubChem CID89237722
Molecular FormulaC27H29N3O4S2
Molecular Weight523.68 g/mol
Exact Mass523.16
IUPAC NameN-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
SMILESC=CC(=O)NC1C(C)CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)cs3)cc2)CC1C
InChIInChI=1S/C27H29N3O4S2/c1-4-25(31)29-26-18(2)15-30(16-19(26)3)36(33,34)23-12-10-22(11-13-23)28-27(32)24-14-21(17-35-24)20-8-6-5-7-9-20/h4-14,17-19,26H,1,15-16H2,2-3H3,(H,28,32)(H,29,31)
InChIKeyXUKYHWNMEOOUHJ-UHFFFAOYSA-N
XLogP4.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.68
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide with MolForge

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Related Compounds

N-[4-[4-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide
CID 89238001
N-benzyl-4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89236684
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237728
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
3-phenyl-N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]propanamide
CID 89236976
N-[4-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]prop-2-enamide
CID 166406241
5-phenyl-N-[4-[[2-(prop-2-enoylamino)-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89237063
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-4-phenylbenzamide
CID 167754266
N-[3-(4-phenoxyphenyl)sulfonyl-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
CID 89239122
N-[4-[[5-(prop-2-enoylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]sulfonyl]phenyl]furan-2-carboxamide
CID 89238145
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
N-[4-[[6-(prop-2-enoylamino)-3-azabicyclo[3.1.0]hexan-3-yl]sulfonyl]phenyl]oxane-4-carboxamide
CID 89237647

Frequently Asked Questions

What is the IUPAC name of N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide?
The IUPAC name of N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide (CID 89237722) is N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide is C=CC(=O)NC1C(C)CN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)cs3)cc2)CC1C.
What is the InChIKey of N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide?
The InChIKey is XUKYHWNMEOOUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S2/c1-4-25(31)29-26-18(2)15-30(16-19(26)3)36(33,34)23-12-10-22(11-13-23)28-27(32)24-14-21(17-35-24)20-8-6-5-7-9-20/h4-14,17-19,26H,1,15-16H2,2-3H3,(H,28,32)(H,29,31).
What are the key properties of N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide?
N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide has a molecular weight of 523.68 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3,5-dimethyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 89237722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).