(Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene

C33H40N4O5S2 — CID 143600496

IUPAC(Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene
SMILESC/C=C(/C(=O)NCCO)c1scc(COc2cc(-c3nnc(C)o3)ccc2C)c1/C(N)=C/CCC.Cc1ccc(SO)cc1
InChIInChI=1S/C26H32N4O4S.C7H8OS/c1-5-7-8-21(27)23-19(15-35-24(23)20(6-2)25(32)28-11-12-31)14-33-22-13-18(10-9-16(22)3)26-30-29-17(4)34-26;1-6-2-4-7(9-8)5-3-6/h6,8-10,13,15,31H,5,7,11-12,14,27H2,1-4H3,(H,28,32);2-5,8H,1H3/b20-6+,21-8-;
InChIKeyULANYZHJYGKMAK-AVYPBMAXSA-N
MW636.84 g/mol
LogP7.17
Rot. Bonds12

About (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene

(Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene (PubChem CID 143600496) has the molecular formula C33H40N4O5S2 and a molecular weight of 636.84 g/mol. Its IUPAC name is (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene.

Molecular Properties

Compound Name(Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene
PubChem CID143600496
Molecular FormulaC33H40N4O5S2
Molecular Weight636.84 g/mol
Exact Mass636.24
IUPAC Name(Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene
SMILESC/C=C(/C(=O)NCCO)c1scc(COc2cc(-c3nnc(C)o3)ccc2C)c1/C(N)=C/CCC.Cc1ccc(SO)cc1
InChIInChI=1S/C26H32N4O4S.C7H8OS/c1-5-7-8-21(27)23-19(15-35-24(23)20(6-2)25(32)28-11-12-31)14-33-22-13-18(10-9-16(22)3)26-30-29-17(4)34-26;1-6-2-4-7(9-8)5-3-6/h6,8-10,13,15,31H,5,7,11-12,14,27H2,1-4H3,(H,28,32);2-5,8H,1H3/b20-6+,21-8-;
InChIKeyULANYZHJYGKMAK-AVYPBMAXSA-N
XLogP7.17
TPSA143.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene?
The IUPAC name of (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene (CID 143600496) is (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene.
What is the SMILES notation for (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene?
The canonical SMILES for (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene is C/C=C(/C(=O)NCCO)c1scc(COc2cc(-c3nnc(C)o3)ccc2C)c1/C(N)=C/CCC.Cc1ccc(SO)cc1.
What is the InChIKey of (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene?
The InChIKey is ULANYZHJYGKMAK-AVYPBMAXSA-N. The full InChI is InChI=1S/C26H32N4O4S.C7H8OS/c1-5-7-8-21(27)23-19(15-35-24(23)20(6-2)25(32)28-11-12-31)14-33-22-13-18(10-9-16(22)3)26-30-29-17(4)34-26;1-6-2-4-7(9-8)5-3-6/h6,8-10,13,15,31H,5,7,11-12,14,27H2,1-4H3,(H,28,32);2-5,8H,1H3/b20-6+,21-8-;.
What are the key properties of (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene?
(Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene has a molecular weight of 636.84 g/mol, XLogP of 7.17, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-[(Z)-1-aminopent-1-enyl]-4-[[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]methyl]thiophen-2-yl]-N-(2-hydroxyethyl)but-2-enamide;1-hydroxysulfanyl-4-methylbenzene is sourced from PubChem (CID 143600496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).