N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

C22H25N3O4S2 — CID 89239186

IUPACN-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc4c(s3)CCC4)cc2)C1
InChIInChI=1S/C22H25N3O4S2/c1-2-21(26)23-17-6-4-12-25(14-17)31(28,29)18-10-8-16(9-11-18)24-22(27)20-13-15-5-3-7-19(15)30-20/h2,8-11,13,17H,1,3-7,12,14H2,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyZBYAHOHCZBWYDG-KRWDZBQOSA-N
MW459.59 g/mol
LogP2.94
Rot. Bonds6

About N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide

N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (PubChem CID 89239186) has the molecular formula C22H25N3O4S2 and a molecular weight of 459.59 g/mol. Its IUPAC name is N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
PubChem CID89239186
Molecular FormulaC22H25N3O4S2
Molecular Weight459.59 g/mol
Exact Mass459.13
IUPAC NameN-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
SMILESC=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc4c(s3)CCC4)cc2)C1
InChIInChI=1S/C22H25N3O4S2/c1-2-21(26)23-17-6-4-12-25(14-17)31(28,29)18-10-8-16(9-11-18)24-22(27)20-13-15-5-3-7-19(15)30-20/h2,8-11,13,17H,1,3-7,12,14H2,(H,23,26)(H,24,27)/t17-/m0/s1
InChIKeyZBYAHOHCZBWYDG-KRWDZBQOSA-N
XLogP2.94
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[2-methyl-4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 89238172
N-(4-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926337
N-[4-[[4-(prop-2-enoylamino)-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89237962
N-[4-[[2-(prop-2-enoylamino)-4,6-dihydrofuro[2,3-c]pyrrol-5-yl]sulfonyl]phenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 89236220
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 17452421
N'-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carbohydrazide
CID 46529172
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-[3-(prop-2-enoylamino)azepan-1-yl]sulfonylphenyl]-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
CID 89235912
N-[(3S)-1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]prop-2-enamide
CID 89237996
N-(2-phenylethyl)-4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylbenzamide
CID 89237464
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7926236

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The IUPAC name of N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide (CID 89239186) is N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc4c(s3)CCC4)cc2)C1.
What is the InChIKey of N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
The InChIKey is ZBYAHOHCZBWYDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H25N3O4S2/c1-2-21(26)23-17-6-4-12-25(14-17)31(28,29)18-10-8-16(9-11-18)24-22(27)20-13-15-5-3-7-19(15)30-20/h2,8-11,13,17H,1,3-7,12,14H2,(H,23,26)(H,24,27)/t17-/m0/s1.
What are the key properties of N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide?
N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S)-3-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide is sourced from PubChem (CID 89239186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).