4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide

C22H29N3O2S — CID 123540630

IUPAC4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1ccc(CCNC(=O)c2cc(N)c(CCCCCC)s2)cc1
InChIInChI=1S/C22H29N3O2S/c1-3-5-6-7-8-19-18(23)15-20(28-19)22(27)24-14-13-16-9-11-17(12-10-16)25-21(26)4-2/h4,9-12,15H,2-3,5-8,13-14,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyMYDKFHLYASSZMK-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.55
Rot. Bonds11

About 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide

4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 123540630) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide
PubChem CID123540630
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1ccc(CCNC(=O)c2cc(N)c(CCCCCC)s2)cc1
InChIInChI=1S/C22H29N3O2S/c1-3-5-6-7-8-19-18(23)15-20(28-19)22(27)24-14-13-16-9-11-17(12-10-16)25-21(26)4-2/h4,9-12,15H,2-3,5-8,13-14,23H2,1H3,(H,24,27)(H,25,26)
InChIKeyMYDKFHLYASSZMK-UHFFFAOYSA-N
XLogP4.55
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
CID 67517696
N-[2-(4-dodecylanilino)-2-oxoethylidene]-4-[4-(prop-2-enoylamino)phenyl]butanamide
CID 140841449
N-[4-[2-(dioctylamino)-2-oxoethyl]phenyl]prop-2-enamide
CID 166427310
1-(4-heptylphenyl)-3-propylurea
CID 142021842
5-amino-N-(4-octylphenyl)furan-2-carboxamide
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N-(4-heptylphenyl)heptanamide
CID 101077737
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985
2-amino-N-(4-pentylphenyl)benzamide
CID 16768967
N-[2-(4-nonylphenoxy)ethyl]prop-2-enamide
CID 134245011
N-[4-(aminomethyl)phenyl]prop-2-enamide
CID 82503451
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
CID 143018159
3-amino-N-(4-heptylphenyl)-2-hydroxy-5-methylbenzamide
CID 142869631

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide (CID 123540630) is 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide is C=CC(=O)Nc1ccc(CCNC(=O)c2cc(N)c(CCCCCC)s2)cc1.
What is the InChIKey of 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is MYDKFHLYASSZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-3-5-6-7-8-19-18(23)15-20(28-19)22(27)24-14-13-16-9-11-17(12-10-16)25-21(26)4-2/h4,9-12,15H,2-3,5-8,13-14,23H2,1H3,(H,24,27)(H,25,26).
What are the key properties of 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide?
4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-hexyl-N-[2-[4-(prop-2-enoylamino)phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 123540630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).