(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol

C34H40N2OS — CID 138614584

IUPAC(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol
SMILESOCCC/C(=C(\c1ccc(NSC2CC2)cc1)c1ccc(C2CCN(C3CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C34H40N2OS/c37-24-4-7-33(27-5-2-1-3-6-27)34(29-12-14-30(15-13-29)35-38-32-18-19-32)28-10-8-25(9-11-28)26-20-22-36(23-21-26)31-16-17-31/h1-3,5-6,8-15,26,31-32,35,37H,4,7,16-24H2/b34-33+
InChIKeyIZHSZRCDIYVCKT-JEIPZWNWSA-N
MW524.77 g/mol
LogP7.98
Rot. Bonds11

About (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol

(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol (PubChem CID 138614584) has the molecular formula C34H40N2OS and a molecular weight of 524.77 g/mol. Its IUPAC name is (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol.

Molecular Properties

Compound Name(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol
PubChem CID138614584
Molecular FormulaC34H40N2OS
Molecular Weight524.77 g/mol
Exact Mass524.29
IUPAC Name(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol
SMILESOCCC/C(=C(\c1ccc(NSC2CC2)cc1)c1ccc(C2CCN(C3CC3)CC2)cc1)c1ccccc1
InChIInChI=1S/C34H40N2OS/c37-24-4-7-33(27-5-2-1-3-6-27)34(29-12-14-30(15-13-29)35-38-32-18-19-32)28-10-8-25(9-11-28)26-20-22-36(23-21-26)31-16-17-31/h1-3,5-6,8-15,26,31-32,35,37H,4,7,16-24H2/b34-33+
InChIKeyIZHSZRCDIYVCKT-JEIPZWNWSA-N
XLogP7.98
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.77
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(4-aminophenyl)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-4-phenylpent-4-en-1-ol;hydrochloride
CID 162646781
N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide;dihydrochloride
CID 155534189
(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol;hydrochloride
CID 162647144
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide;hydrochloride
CID 162661738
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide;hydrochloride
CID 162664040
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide;hydrochloride
CID 162671504
N-[4-[(E)-5-hydroxy-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenyl]cyclopropanesulfonamide
CID 138493036
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]acetamide
CID 138493072
(E)-5-(4-aminophenyl)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-4-phenylpent-4-en-1-ol
CID 138493100
(E)-5-(4-aminophenyl)-4-phenyl-5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]pent-4-en-1-ol
CID 138493105
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]methanesulfonamide
CID 138493194
N-[4-[(E)-1-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-hydroxy-2-phenylpent-1-enyl]phenyl]cyclopropanesulfonamide
CID 138614565

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol?
The IUPAC name of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol (CID 138614584) is (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol.
What is the SMILES notation for (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol?
The canonical SMILES for (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol is OCCC/C(=C(\c1ccc(NSC2CC2)cc1)c1ccc(C2CCN(C3CC3)CC2)cc1)c1ccccc1.
What is the InChIKey of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol?
The InChIKey is IZHSZRCDIYVCKT-JEIPZWNWSA-N. The full InChI is InChI=1S/C34H40N2OS/c37-24-4-7-33(27-5-2-1-3-6-27)34(29-12-14-30(15-13-29)35-38-32-18-19-32)28-10-8-25(9-11-28)26-20-22-36(23-21-26)31-16-17-31/h1-3,5-6,8-15,26,31-32,35,37H,4,7,16-24H2/b34-33+.
What are the key properties of (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol?
(E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol has a molecular weight of 524.77 g/mol, XLogP of 7.98, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-(1-cyclopropylpiperidin-4-yl)phenyl]-5-[4-(cyclopropylsulfanylamino)phenyl]-4-phenylpent-4-en-1-ol is sourced from PubChem (CID 138614584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).