1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol

C28H33N3O3S2 — CID 173499512

IUPAC1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol
SMILESCCc1ccccc1/N=C(\C=C(N)CN1CCCC(O)C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C28H33N3O3S2/c1-3-20-8-4-5-12-25(20)30-26(17-22(29)18-31-15-7-10-23(32)19-31)28-14-13-27(35-28)21-9-6-11-24(16-21)36(2,33)34/h4-6,8-9,11-14,16-17,23,32H,3,7,10,15,18-19,29H2,1-2H3/b22-17?,30-26+
InChIKeyBAGFIPKHDWKITC-RCIDZVTOSA-N
MW523.72 g/mol
LogP4.80
Rot. Bonds8

About 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol

1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol (PubChem CID 173499512) has the molecular formula C28H33N3O3S2 and a molecular weight of 523.72 g/mol. Its IUPAC name is 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol.

Molecular Properties

Compound Name1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol
PubChem CID173499512
Molecular FormulaC28H33N3O3S2
Molecular Weight523.72 g/mol
Exact Mass523.20
IUPAC Name1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol
SMILESCCc1ccccc1/N=C(\C=C(N)CN1CCCC(O)C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C28H33N3O3S2/c1-3-20-8-4-5-12-25(20)30-26(17-22(29)18-31-15-7-10-23(32)19-31)28-14-13-27(35-28)21-9-6-11-24(16-21)36(2,33)34/h4-6,8-9,11-14,16-17,23,32H,3,7,10,15,18-19,29H2,1-2H3/b22-17?,30-26+
InChIKeyBAGFIPKHDWKITC-RCIDZVTOSA-N
XLogP4.80
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.72
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-(2,5-dimethylphenyl)imino-1,1,1-trifluoro-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-en-2-amine
CID 59633082
1-[2-[[4,4,4-trifluoro-3-imino-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butylidene]amino]ethyl]pyrrolidin-3-ol
CID 91593185
5-(3-methylsulfonylphenyl)thiophene-2-carboxylic acid
CID 53486055
1-[2-[5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]ethyl]pyrrolidin-3-ol
CID 68656865
4-(2-chlorophenyl)imino-2-imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]-1-piperidin-1-ylbutan-1-one
CID 91383956
(Z)-1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 59632486
1,1,1-trifluoro-4-hydroxy-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-3-en-2-one
CID 68655693
(3R)-1-(3-ethylphenyl)sulfonylpiperidin-3-ol
CID 166824771
3-[5-[C-[2-amino-3-(diethylamino)prop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]thiophen-2-yl]benzenesulfinate
CID 173499557
1-(5-phenylthiophen-2-yl)-2-piperidin-1-ylethanone
CID 90861887
[5-(3-methylsulfonylphenyl)thiophen-2-yl]methanamine
CID 159006983
4,4,4-trifluoro-1-N-(2-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)thiophen-2-yl]butane-1,3-diimine
CID 91103782

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol?
The IUPAC name of 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol (CID 173499512) is 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol.
What is the SMILES notation for 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol?
The canonical SMILES for 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol is CCc1ccccc1/N=C(\C=C(N)CN1CCCC(O)C1)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol?
The InChIKey is BAGFIPKHDWKITC-RCIDZVTOSA-N. The full InChI is InChI=1S/C28H33N3O3S2/c1-3-20-8-4-5-12-25(20)30-26(17-22(29)18-31-15-7-10-23(32)19-31)28-14-13-27(35-28)21-9-6-11-24(16-21)36(2,33)34/h4-6,8-9,11-14,16-17,23,32H,3,7,10,15,18-19,29H2,1-2H3/b22-17?,30-26+.
What are the key properties of 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol?
1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol has a molecular weight of 523.72 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-(2-ethylphenyl)imino-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-enyl]piperidin-3-ol is sourced from PubChem (CID 173499512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).