(Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

C23H31N3OS — CID 135501987

IUPAC(Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESCC(C)CCN(CCC(C)C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H31N3OS/c1-17(2)10-12-26(13-11-18(3)4)15-22(27)20(14-24)23-25-21(16-28-23)19-8-6-5-7-9-19/h5-9,16-18,27H,10-13,15H2,1-4H3/b22-20-
InChIKeyVXVIBWNBWBPBKK-XDOYNYLZSA-N
MW397.59 g/mol
LogP6.00
Rot. Bonds10

About (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile

(Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (PubChem CID 135501987) has the molecular formula C23H31N3OS and a molecular weight of 397.59 g/mol. Its IUPAC name is (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.

Molecular Properties

Compound Name(Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
PubChem CID135501987
Molecular FormulaC23H31N3OS
Molecular Weight397.59 g/mol
Exact Mass397.22
IUPAC Name(Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
SMILESCC(C)CCN(CCC(C)C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1
InChIInChI=1S/C23H31N3OS/c1-17(2)10-12-26(13-11-18(3)4)15-22(27)20(14-24)23-25-21(16-28-23)19-8-6-5-7-9-19/h5-9,16-18,27H,10-13,15H2,1-4H3/b22-20-
InChIKeyVXVIBWNBWBPBKK-XDOYNYLZSA-N
XLogP6.00
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The IUPAC name of (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile (CID 135501987) is (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile.
What is the SMILES notation for (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The canonical SMILES for (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is CC(C)CCN(CCC(C)C)C/C(O)=C(\C#N)c1nc(-c2ccccc2)cs1.
What is the InChIKey of (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
The InChIKey is VXVIBWNBWBPBKK-XDOYNYLZSA-N. The full InChI is InChI=1S/C23H31N3OS/c1-17(2)10-12-26(13-11-18(3)4)15-22(27)20(14-24)23-25-21(16-28-23)19-8-6-5-7-9-19/h5-9,16-18,27H,10-13,15H2,1-4H3/b22-20-.
What are the key properties of (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile?
(Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile has a molecular weight of 397.59 g/mol, XLogP of 6.00, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[bis(3-methylbutyl)amino]-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile is sourced from PubChem (CID 135501987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).